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24687-42-1 molecular structure
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4-sulfanylbutane-1-sulfonic acid

ChemBase ID: 180155
Molecular Formular: C4H10O3S2
Molecular Mass: 170.2504
Monoisotopic Mass: 170.00713618
SMILES and InChIs

SMILES:
S(=O)(=O)(O)CCCCS
Canonical SMILES:
SCCCCS(=O)(=O)O
InChI:
InChI=1S/C4H10O3S2/c5-9(6,7)4-2-1-3-8/h8H,1-4H2,(H,5,6,7)
InChIKey:
ISOQNEPBGIJCLU-UHFFFAOYSA-N

Cite this record

CBID:180155 http://www.chembase.cn/molecule-180155.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-sulfanylbutane-1-sulfonic acid
IUPAC Traditional name
4-sulfanylbutane-1-sulfonic acid
Synonyms
4-Mercaptobutane-1-sulphonic acid
CAS Number
24687-42-1
PubChem SID
164236065
PubChem CID
90584

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Chemik CHO0202 external link Add to cart
PubChem 90584 external link
Data Source Data ID Price
Chemik
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Data Source Data ID
PubChem 90584 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -0.8310376  H Acceptors
H Donor LogD (pH = 5.5) -2.0459533 
LogD (pH = 7.4) -2.04663  Log P 0.33040544 
Molar Refractivity 38.4862 cm3 Polarizability 15.871077 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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