1-(3-chlorophenyl)sulfanyl-3-hydroxycyclobutane-1-carboxylic acid

C11H11ClO3S — CID 66148061

IUPAC1-(3-chlorophenyl)sulfanyl-3-hydroxycyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Sc2cccc(Cl)c2)CC(O)C1
InChIInChI=1S/C11H11ClO3S/c12-7-2-1-3-9(4-7)16-11(10(14)15)5-8(13)6-11/h1-4,8,13H,5-6H2,(H,14,15)
InChIKeyMJRVHPFFHNUNHL-UHFFFAOYSA-N
MW258.73 g/mol
LogP2.41
Rot. Bonds3

About 1-(3-chlorophenyl)sulfanyl-3-hydroxycyclobutane-1-carboxylic acid

1-(3-chlorophenyl)sulfanyl-3-hydroxycyclobutane-1-carboxylic acid (PubChem CID 66148061) has the molecular formula C11H11ClO3S and a molecular weight of 258.73 g/mol. Its IUPAC name is 1-(3-chlorophenyl)sulfanyl-3-hydroxycyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-chlorophenyl)sulfanyl-3-hydroxycyclobutane-1-carboxylic acid
PubChem CID66148061
Molecular FormulaC11H11ClO3S
Molecular Weight258.73 g/mol
Exact Mass258.01
IUPAC Name1-(3-chlorophenyl)sulfanyl-3-hydroxycyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Sc2cccc(Cl)c2)CC(O)C1
InChIInChI=1S/C11H11ClO3S/c12-7-2-1-3-9(4-7)16-11(10(14)15)5-8(13)6-11/h1-4,8,13H,5-6H2,(H,14,15)
InChIKeyMJRVHPFFHNUNHL-UHFFFAOYSA-N
XLogP2.41
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.73
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chlorophenyl)sulfanyloxetane-3-carboxylic acid
CID 117035195
methyl 1-(3-chlorophenyl)sulfanylcyclobutane-1-carboxylate
CID 117035077
1-(2-fluorophenyl)sulfanyl-3-hydroxycyclobutane-1-carboxylic acid
CID 66085424
1-(3-bromophenyl)sulfanylcyclopropane-1-carboxylic acid
CID 66144703
1-(3-fluorophenyl)sulfanylcyclohexane-1-carboxylic acid
CID 66070175
1-(3-chlorophenyl)-3-phenylcyclobutane-1-carboxylic acid
CID 65016810
2-amino-3-(3-chlorophenyl)sulfanylpropanoic acid
CID 62647718
3-(3-chlorophenyl)sulfanylbenzoic acid
CID 15727819
3-(3-chlorophenyl)sulfanylprop-2-enoic acid
CID 79888927
5-amino-2-(3-chlorophenyl)sulfanylbenzoic acid
CID 62646131
4-(3-fluorophenyl)sulfanylpiperidine-4-carboxylic acid
CID 66073076
(1S)-2,2-dichloro-N-(3-chlorophenyl)cyclopropane-1-carboxamide
CID 7900097

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)sulfanyl-3-hydroxycyclobutane-1-carboxylic acid?
The IUPAC name of 1-(3-chlorophenyl)sulfanyl-3-hydroxycyclobutane-1-carboxylic acid (CID 66148061) is 1-(3-chlorophenyl)sulfanyl-3-hydroxycyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(3-chlorophenyl)sulfanyl-3-hydroxycyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(3-chlorophenyl)sulfanyl-3-hydroxycyclobutane-1-carboxylic acid is O=C(O)C1(Sc2cccc(Cl)c2)CC(O)C1.
What is the InChIKey of 1-(3-chlorophenyl)sulfanyl-3-hydroxycyclobutane-1-carboxylic acid?
The InChIKey is MJRVHPFFHNUNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3S/c12-7-2-1-3-9(4-7)16-11(10(14)15)5-8(13)6-11/h1-4,8,13H,5-6H2,(H,14,15).
What are the key properties of 1-(3-chlorophenyl)sulfanyl-3-hydroxycyclobutane-1-carboxylic acid?
1-(3-chlorophenyl)sulfanyl-3-hydroxycyclobutane-1-carboxylic acid has a molecular weight of 258.73 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)sulfanyl-3-hydroxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 66148061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).