1-(4-chlorophenyl)-1-sulfanylpropan-2-one

C9H9ClOS — CID 163571733

IUPAC1-(4-chlorophenyl)-1-sulfanylpropan-2-one
SMILESCC(=O)C(S)c1ccc(Cl)cc1
InChIInChI=1S/C9H9ClOS/c1-6(11)9(12)7-2-4-8(10)5-3-7/h2-5,9,12H,1H3
InChIKeyFZXSEGKWHYJOJA-UHFFFAOYSA-N
MW200.69 g/mol
LogP2.90
Rot. Bonds2

About 1-(4-chlorophenyl)-1-sulfanylpropan-2-one

1-(4-chlorophenyl)-1-sulfanylpropan-2-one (PubChem CID 163571733) has the molecular formula C9H9ClOS and a molecular weight of 200.69 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-1-sulfanylpropan-2-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-1-sulfanylpropan-2-one
PubChem CID163571733
Molecular FormulaC9H9ClOS
Molecular Weight200.69 g/mol
Exact Mass200.01
IUPAC Name1-(4-chlorophenyl)-1-sulfanylpropan-2-one
SMILESCC(=O)C(S)c1ccc(Cl)cc1
InChIInChI=1S/C9H9ClOS/c1-6(11)9(12)7-2-4-8(10)5-3-7/h2-5,9,12H,1H3
InChIKeyFZXSEGKWHYJOJA-UHFFFAOYSA-N
XLogP2.90
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.69
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(4-chlorophenyl)butan-2-one
CID 94841773
3-(4-chlorophenyl)butan-2-one
CID 21269944
(3R)-3-(4-chlorophenyl)butan-2-one
CID 90139633
1-(4-chlorophenyl)-1-(methylamino)propan-2-one
CID 116955808
3-[1-(4-chlorophenyl)ethyl]pentane-2,4-dione
CID 11557749
acetic acid;1,2-bis(4-chlorophenyl)ethane-1,2-diol
CID 71336866
3,4-dibromo-4-(4-chlorophenyl)butan-2-one
CID 3755690
(2S)-2-(4-chlorophenyl)-3-oxobutanenitrile
CID 773172
N-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]acetamide
CID 67575764
4-(4-chlorophenyl)-4-(methylamino)butan-2-one
CID 116955972
4-bromo-4-(4-chlorophenyl)butan-2-one
CID 69177509
2-(4-chlorophenyl)-3-methylbutanethioic S-acid
CID 12774585

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-1-sulfanylpropan-2-one?
The IUPAC name of 1-(4-chlorophenyl)-1-sulfanylpropan-2-one (CID 163571733) is 1-(4-chlorophenyl)-1-sulfanylpropan-2-one.
What is the SMILES notation for 1-(4-chlorophenyl)-1-sulfanylpropan-2-one?
The canonical SMILES for 1-(4-chlorophenyl)-1-sulfanylpropan-2-one is CC(=O)C(S)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-1-sulfanylpropan-2-one?
The InChIKey is FZXSEGKWHYJOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClOS/c1-6(11)9(12)7-2-4-8(10)5-3-7/h2-5,9,12H,1H3.
What are the key properties of 1-(4-chlorophenyl)-1-sulfanylpropan-2-one?
1-(4-chlorophenyl)-1-sulfanylpropan-2-one has a molecular weight of 200.69 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-1-sulfanylpropan-2-one is sourced from PubChem (CID 163571733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).