1-(3-chloro-5-methylphenyl)ethanethione

C9H9ClS — CID 142934981

IUPAC1-(3-chloro-5-methylphenyl)ethanethione
SMILESCC(=S)c1cc(C)cc(Cl)c1
InChIInChI=1S/C9H9ClS/c1-6-3-8(7(2)11)5-9(10)4-6/h3-5H,1-2H3
InChIKeyZEMYRGLQIPIJQS-UHFFFAOYSA-N
MW184.69 g/mol
LogP3.39
Rot. Bonds1

About 1-(3-chloro-5-methylphenyl)ethanethione

1-(3-chloro-5-methylphenyl)ethanethione (PubChem CID 142934981) has the molecular formula C9H9ClS and a molecular weight of 184.69 g/mol. Its IUPAC name is 1-(3-chloro-5-methylphenyl)ethanethione.

Molecular Properties

Compound Name1-(3-chloro-5-methylphenyl)ethanethione
PubChem CID142934981
Molecular FormulaC9H9ClS
Molecular Weight184.69 g/mol
Exact Mass184.01
IUPAC Name1-(3-chloro-5-methylphenyl)ethanethione
SMILESCC(=S)c1cc(C)cc(Cl)c1
InChIInChI=1S/C9H9ClS/c1-6-3-8(7(2)11)5-9(10)4-6/h3-5H,1-2H3
InChIKeyZEMYRGLQIPIJQS-UHFFFAOYSA-N
XLogP3.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.69
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenyl)ethanethione
CID 89040141
(3-chloro-5-methylphenyl)-cyclobutylmethanone
CID 115811495
3-chloro-5-methyl-N-(2-oxopropyl)benzamide
CID 81323572
3-chloro-N-(2-chloroethyl)-N,5-dimethylbenzamide
CID 81324251
1-(3-chloro-5-methylphenyl)-3-methylbutan-1-one
CID 114962381
(3-chloro-5-methylphenyl)-(2-chlorophenyl)methanone
CID 114963332
3-chloro-N-(2-chloroethyl)-N-ethyl-5-methylbenzamide
CID 81324424
1-chloro-3-methyl-5-(3-propylhex-1-en-2-yl)benzene
CID 142137761
1-(3-chloro-5-methylphenyl)-2-(4-chlorophenyl)ethanone
CID 81323958
2-(3-chloro-5-methylbenzoyl)oxyacetic acid
CID 137421993
1-(3-chloro-5-methylphenyl)-2-(4-methylphenyl)ethanone
CID 81323175
3-chloro-N-(2-chloroethyl)-5-methyl-N-propylbenzamide
CID 81324581

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-methylphenyl)ethanethione?
The IUPAC name of 1-(3-chloro-5-methylphenyl)ethanethione (CID 142934981) is 1-(3-chloro-5-methylphenyl)ethanethione.
What is the SMILES notation for 1-(3-chloro-5-methylphenyl)ethanethione?
The canonical SMILES for 1-(3-chloro-5-methylphenyl)ethanethione is CC(=S)c1cc(C)cc(Cl)c1.
What is the InChIKey of 1-(3-chloro-5-methylphenyl)ethanethione?
The InChIKey is ZEMYRGLQIPIJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClS/c1-6-3-8(7(2)11)5-9(10)4-6/h3-5H,1-2H3.
What are the key properties of 1-(3-chloro-5-methylphenyl)ethanethione?
1-(3-chloro-5-methylphenyl)ethanethione has a molecular weight of 184.69 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-methylphenyl)ethanethione is sourced from PubChem (CID 142934981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).