3-(3-chloro-4-methoxyphenyl)sulfanylpropan-1-ol

C10H13ClO2S — CID 117033419

IUPAC3-(3-chloro-4-methoxyphenyl)sulfanylpropan-1-ol
SMILESCOc1ccc(SCCCO)cc1Cl
InChIInChI=1S/C10H13ClO2S/c1-13-10-4-3-8(7-9(10)11)14-6-2-5-12/h3-4,7,12H,2,5-6H2,1H3
InChIKeyXKOGTXISBMSBGC-UHFFFAOYSA-N
MW232.73 g/mol
LogP2.82
Rot. Bonds5

About 3-(3-chloro-4-methoxyphenyl)sulfanylpropan-1-ol

3-(3-chloro-4-methoxyphenyl)sulfanylpropan-1-ol (PubChem CID 117033419) has the molecular formula C10H13ClO2S and a molecular weight of 232.73 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)sulfanylpropan-1-ol.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)sulfanylpropan-1-ol
PubChem CID117033419
Molecular FormulaC10H13ClO2S
Molecular Weight232.73 g/mol
Exact Mass232.03
IUPAC Name3-(3-chloro-4-methoxyphenyl)sulfanylpropan-1-ol
SMILESCOc1ccc(SCCCO)cc1Cl
InChIInChI=1S/C10H13ClO2S/c1-13-10-4-3-8(7-9(10)11)14-6-2-5-12/h3-4,7,12H,2,5-6H2,1H3
InChIKeyXKOGTXISBMSBGC-UHFFFAOYSA-N
XLogP2.82
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.73
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloro-4-methoxyphenyl)sulfanylbutan-2-amine
CID 117032711
(3-chloro-4-methoxyphenyl)sulfanylmethanethiol
CID 117033706
2-(3-chloro-4-methoxyphenyl)sulfanyl-2-methylpropan-1-ol
CID 116852264
2-chloro-4-(6-hydroxyhexylsulfanyl)phenol
CID 19745479
3-[3-chloro-4-(propylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 114064990
2-(3-chloro-4-methoxyphenyl)sulfanyl-2-methylpropan-1-amine
CID 116853482
2-(4-amino-3-methoxyphenyl)sulfanylethanol
CID 63676763
2-(3-chloro-4-methoxyphenyl)-2-methylpropan-1-ol
CID 82126929
(3-chloro-4-methoxyphenyl)sulfanylhydrazine
CID 117036018
3-(4-amino-3-ethoxyphenyl)sulfanylpropan-1-ol
CID 66114932
3-[(3-chloro-4-methoxyphenyl)sulfanylmethyl]azetidine
CID 117032119
4-(4-bromophenyl)sulfanyl-2-chloro-1-methoxybenzene
CID 91877375

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)sulfanylpropan-1-ol?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)sulfanylpropan-1-ol (CID 117033419) is 3-(3-chloro-4-methoxyphenyl)sulfanylpropan-1-ol.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)sulfanylpropan-1-ol?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)sulfanylpropan-1-ol is COc1ccc(SCCCO)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)sulfanylpropan-1-ol?
The InChIKey is XKOGTXISBMSBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO2S/c1-13-10-4-3-8(7-9(10)11)14-6-2-5-12/h3-4,7,12H,2,5-6H2,1H3.
What are the key properties of 3-(3-chloro-4-methoxyphenyl)sulfanylpropan-1-ol?
3-(3-chloro-4-methoxyphenyl)sulfanylpropan-1-ol has a molecular weight of 232.73 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)sulfanylpropan-1-ol is sourced from PubChem (CID 117033419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).