4-(3-chlorophenyl)sulfanylbutane-1,3-diol

C10H13ClO2S — CID 104827170

IUPAC4-(3-chlorophenyl)sulfanylbutane-1,3-diol
SMILESOCCC(O)CSc1cccc(Cl)c1
InChIInChI=1S/C10H13ClO2S/c11-8-2-1-3-10(6-8)14-7-9(13)4-5-12/h1-3,6,9,12-13H,4-5,7H2
InChIKeyKMEIWHSKGMSHEN-UHFFFAOYSA-N
MW232.73 g/mol
LogP2.18
Rot. Bonds5

About 4-(3-chlorophenyl)sulfanylbutane-1,3-diol

4-(3-chlorophenyl)sulfanylbutane-1,3-diol (PubChem CID 104827170) has the molecular formula C10H13ClO2S and a molecular weight of 232.73 g/mol. Its IUPAC name is 4-(3-chlorophenyl)sulfanylbutane-1,3-diol.

Molecular Properties

Compound Name4-(3-chlorophenyl)sulfanylbutane-1,3-diol
PubChem CID104827170
Molecular FormulaC10H13ClO2S
Molecular Weight232.73 g/mol
Exact Mass232.03
IUPAC Name4-(3-chlorophenyl)sulfanylbutane-1,3-diol
SMILESOCCC(O)CSc1cccc(Cl)c1
InChIInChI=1S/C10H13ClO2S/c11-8-2-1-3-10(6-8)14-7-9(13)4-5-12/h1-3,6,9,12-13H,4-5,7H2
InChIKeyKMEIWHSKGMSHEN-UHFFFAOYSA-N
XLogP2.18
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.73
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chlorophenyl)sulfanyl-4-(diethylamino)butan-2-ol
CID 66148129
1-(3-bromophenyl)sulfanyl-3-(3-chlorophenyl)sulfanylpropan-2-ol
CID 66160238
2-amino-3-(3-chlorophenyl)sulfanylpropanoic acid
CID 62647718
2-(3-chlorophenyl)sulfanyl-1-(4-fluorophenyl)ethanol
CID 66148345
2-(3-chlorophenyl)sulfanyl-1-(4-methylphenyl)ethanol
CID 66147302
1-(3-chlorophenyl)sulfanyl-3-(oxolan-2-yl)propan-2-ol
CID 66147924
1-(3-chlorophenyl)sulfanyl-3-(2-methoxyethylamino)propan-2-ol
CID 113317875
1-(3-chloro-4-fluorophenyl)-2-(3-chlorophenyl)sulfanylethanol
CID 66148550
1-(3-chlorophenyl)sulfanyl-3-ethyl-3-methoxypentan-2-ol
CID 116779702
1-(4-bromophenyl)sulfanyl-3-(3-chlorophenyl)propan-2-ol
CID 66056866
(2R)-1-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]-3-(3-chlorophenyl)sulfanylpropan-2-ol
CID 6986712
2-(3-chlorophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanol
CID 66146044

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)sulfanylbutane-1,3-diol?
The IUPAC name of 4-(3-chlorophenyl)sulfanylbutane-1,3-diol (CID 104827170) is 4-(3-chlorophenyl)sulfanylbutane-1,3-diol.
What is the SMILES notation for 4-(3-chlorophenyl)sulfanylbutane-1,3-diol?
The canonical SMILES for 4-(3-chlorophenyl)sulfanylbutane-1,3-diol is OCCC(O)CSc1cccc(Cl)c1.
What is the InChIKey of 4-(3-chlorophenyl)sulfanylbutane-1,3-diol?
The InChIKey is KMEIWHSKGMSHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO2S/c11-8-2-1-3-10(6-8)14-7-9(13)4-5-12/h1-3,6,9,12-13H,4-5,7H2.
What are the key properties of 4-(3-chlorophenyl)sulfanylbutane-1,3-diol?
4-(3-chlorophenyl)sulfanylbutane-1,3-diol has a molecular weight of 232.73 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)sulfanylbutane-1,3-diol is sourced from PubChem (CID 104827170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).