1-(4-chlorophenyl)-2-phenylethanethione

C14H11ClS — CID 87616376

IUPAC1-(4-chlorophenyl)-2-phenylethanethione
SMILESS=C(Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C14H11ClS/c15-13-8-6-12(7-9-13)14(16)10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyBXWHLJLTTICEIE-UHFFFAOYSA-N
MW246.76 g/mol
LogP4.30
Rot. Bonds3

About 1-(4-chlorophenyl)-2-phenylethanethione

1-(4-chlorophenyl)-2-phenylethanethione (PubChem CID 87616376) has the molecular formula C14H11ClS and a molecular weight of 246.76 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-phenylethanethione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-phenylethanethione
PubChem CID87616376
Molecular FormulaC14H11ClS
Molecular Weight246.76 g/mol
Exact Mass246.03
IUPAC Name1-(4-chlorophenyl)-2-phenylethanethione
SMILESS=C(Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C14H11ClS/c15-13-8-6-12(7-9-13)14(16)10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyBXWHLJLTTICEIE-UHFFFAOYSA-N
XLogP4.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.76
LogP ≤ 54.30
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

(4-chlorophenyl)-phenylselanylmethanethione
CID 14249100
N-[4-(4-chloroanilino)phenyl]-2-phenylacetamide
CID 112987026
(4-benzylpiperazin-4-ium-1-yl)-(4-chlorophenyl)methanethione
CID 7446558
1-[4-[2-(4-chlorophenyl)-2-oxoethyl]piperazin-1-yl]-2-phenylethanone
CID 110358796
N'-(4-chlorophenyl)-2-phenylethanimidamide
CID 10977705
1-phenylpropane-2-thione
CID 19915653
4-chloro-N-(1-phenylpropan-2-ylideneamino)benzamide
CID 3643342
1-[(Z)-4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine;hydrobromide
CID 122236711
1-[4-(4-chlorophenoxy)phenyl]-3-phenylpropan-2-one
CID 157438044
[(E)-2,3-dichloro-4-phenylbut-2-enyl]benzene
CID 10588550
1,3-diphenylpropane-1,3-dithione
CID 23346868
1-(4-chlorophenyl)-2-(4,5-dihydro-1H-imidazol-2-yl)ethanethione;hydrobromide
CID 138399262

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-phenylethanethione?
The IUPAC name of 1-(4-chlorophenyl)-2-phenylethanethione (CID 87616376) is 1-(4-chlorophenyl)-2-phenylethanethione.
What is the SMILES notation for 1-(4-chlorophenyl)-2-phenylethanethione?
The canonical SMILES for 1-(4-chlorophenyl)-2-phenylethanethione is S=C(Cc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-phenylethanethione?
The InChIKey is BXWHLJLTTICEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClS/c15-13-8-6-12(7-9-13)14(16)10-11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of 1-(4-chlorophenyl)-2-phenylethanethione?
1-(4-chlorophenyl)-2-phenylethanethione has a molecular weight of 246.76 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-phenylethanethione is sourced from PubChem (CID 87616376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).