1-(3-chlorophenyl)-2-(3-hydroxypropylsulfanyl)propan-1-one

C12H15ClO2S — CID 66127885

IUPAC1-(3-chlorophenyl)-2-(3-hydroxypropylsulfanyl)propan-1-one
SMILESCC(SCCCO)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H15ClO2S/c1-9(16-7-3-6-14)12(15)10-4-2-5-11(13)8-10/h2,4-5,8-9,14H,3,6-7H2,1H3
InChIKeyLWLVFIFSZXBLNW-UHFFFAOYSA-N
MW258.77 g/mol
LogP3.03
Rot. Bonds6

About 1-(3-chlorophenyl)-2-(3-hydroxypropylsulfanyl)propan-1-one

1-(3-chlorophenyl)-2-(3-hydroxypropylsulfanyl)propan-1-one (PubChem CID 66127885) has the molecular formula C12H15ClO2S and a molecular weight of 258.77 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-(3-hydroxypropylsulfanyl)propan-1-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-(3-hydroxypropylsulfanyl)propan-1-one
PubChem CID66127885
Molecular FormulaC12H15ClO2S
Molecular Weight258.77 g/mol
Exact Mass258.05
IUPAC Name1-(3-chlorophenyl)-2-(3-hydroxypropylsulfanyl)propan-1-one
SMILESCC(SCCCO)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H15ClO2S/c1-9(16-7-3-6-14)12(15)10-4-2-5-11(13)8-10/h2,4-5,8-9,14H,3,6-7H2,1H3
InChIKeyLWLVFIFSZXBLNW-UHFFFAOYSA-N
XLogP3.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 53.03
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

1-(3-chlorophenyl)-2-pentylsulfanylpropan-1-one
CID 107752486
1-(3-chlorophenyl)-2-(3-methoxypropylsulfanyl)propan-1-one
CID 63855396
1-(3-chlorophenyl)-2-(4-hydroxybutan-2-ylsulfanyl)propan-1-one
CID 66139296
methyl 2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanylacetate
CID 43414133
(2R)-2-amino-1-(3-chlorophenyl)propan-1-one
CID 58665961
1-(3-chlorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
CID 43413967
decyl 3-(3-chlorophenyl)-2-methyl-3-oxopropanoate
CID 175282316
1-(3-chlorophenyl)-2-(1,3-thiazol-2-ylsulfanyl)propan-1-one
CID 61220658
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3-chlorophenyl)propan-1-one
CID 4035990
1-(3-chlorophenyl)-2-(4-methoxyphenyl)sulfanylpropan-1-one
CID 43232367
1-(3-chlorophenyl)ethanone;1-(3-chlorophenyl)-2-methylpropan-1-one
CID 157068093
1-(3-chlorophenyl)-3-(dimethylamino)-2-methylpropan-1-one
CID 11747400

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-(3-hydroxypropylsulfanyl)propan-1-one?
The IUPAC name of 1-(3-chlorophenyl)-2-(3-hydroxypropylsulfanyl)propan-1-one (CID 66127885) is 1-(3-chlorophenyl)-2-(3-hydroxypropylsulfanyl)propan-1-one.
What is the SMILES notation for 1-(3-chlorophenyl)-2-(3-hydroxypropylsulfanyl)propan-1-one?
The canonical SMILES for 1-(3-chlorophenyl)-2-(3-hydroxypropylsulfanyl)propan-1-one is CC(SCCCO)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-2-(3-hydroxypropylsulfanyl)propan-1-one?
The InChIKey is LWLVFIFSZXBLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2S/c1-9(16-7-3-6-14)12(15)10-4-2-5-11(13)8-10/h2,4-5,8-9,14H,3,6-7H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-2-(3-hydroxypropylsulfanyl)propan-1-one?
1-(3-chlorophenyl)-2-(3-hydroxypropylsulfanyl)propan-1-one has a molecular weight of 258.77 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-(3-hydroxypropylsulfanyl)propan-1-one is sourced from PubChem (CID 66127885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).