1-(3-chloro-5-hydroxyphenyl)-4-sulfanylbutane-1,2-diol

C10H13ClO3S — CID 171873688

IUPAC1-(3-chloro-5-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
SMILESOc1cc(Cl)cc(C(O)C(O)CCS)c1
InChIInChI=1S/C10H13ClO3S/c11-7-3-6(4-8(12)5-7)10(14)9(13)1-2-15/h3-5,9-10,12-15H,1-2H2
InChIKeyFHXAAWUUYSVXBQ-UHFFFAOYSA-N
MW248.73 g/mol
LogP1.76
Rot. Bonds4

About 1-(3-chloro-5-hydroxyphenyl)-4-sulfanylbutane-1,2-diol

1-(3-chloro-5-hydroxyphenyl)-4-sulfanylbutane-1,2-diol (PubChem CID 171873688) has the molecular formula C10H13ClO3S and a molecular weight of 248.73 g/mol. Its IUPAC name is 1-(3-chloro-5-hydroxyphenyl)-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-(3-chloro-5-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
PubChem CID171873688
Molecular FormulaC10H13ClO3S
Molecular Weight248.73 g/mol
Exact Mass248.03
IUPAC Name1-(3-chloro-5-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
SMILESOc1cc(Cl)cc(C(O)C(O)CCS)c1
InChIInChI=1S/C10H13ClO3S/c11-7-3-6(4-8(12)5-7)10(14)9(13)1-2-15/h3-5,9-10,12-15H,1-2H2
InChIKeyFHXAAWUUYSVXBQ-UHFFFAOYSA-N
XLogP1.76
TPSA60.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.73
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-5-hydroxyphenyl)butane-1,2,4-triol
CID 171871896
1-(3-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873787
1-(5-chloro-3-fluoro-2-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171874048
4-amino-1-(3-amino-5-chlorophenyl)butane-1,2-diol
CID 171880952
1-(3-bromo-4-chlorophenyl)-4-sulfanylbutane-1,2-diol
CID 171875179
1-(4-amino-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol
CID 171874142
1-(4-fluoro-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol
CID 171873924
1-(2,5-dichloro-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171874050
1-(3-amino-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873882
1-(2,6-dichloro-4-fluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873906
1-[2-chloro-5-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]ethanone
CID 171874414
N-[4-(3,5-dichlorophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882625

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-hydroxyphenyl)-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-(3-chloro-5-hydroxyphenyl)-4-sulfanylbutane-1,2-diol (CID 171873688) is 1-(3-chloro-5-hydroxyphenyl)-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-(3-chloro-5-hydroxyphenyl)-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-(3-chloro-5-hydroxyphenyl)-4-sulfanylbutane-1,2-diol is Oc1cc(Cl)cc(C(O)C(O)CCS)c1.
What is the InChIKey of 1-(3-chloro-5-hydroxyphenyl)-4-sulfanylbutane-1,2-diol?
The InChIKey is FHXAAWUUYSVXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO3S/c11-7-3-6(4-8(12)5-7)10(14)9(13)1-2-15/h3-5,9-10,12-15H,1-2H2.
What are the key properties of 1-(3-chloro-5-hydroxyphenyl)-4-sulfanylbutane-1,2-diol?
1-(3-chloro-5-hydroxyphenyl)-4-sulfanylbutane-1,2-diol has a molecular weight of 248.73 g/mol, XLogP of 1.76, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-hydroxyphenyl)-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171873688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).