3-(4-chlorophenyl)butanethial

C10H11ClS — CID 58279670

IUPAC3-(4-chlorophenyl)butanethial
SMILESCC(CC=S)c1ccc(Cl)cc1
InChIInChI=1S/C10H11ClS/c1-8(6-7-12)9-2-4-10(11)5-3-9/h2-5,7-8H,6H2,1H3
InChIKeyUHHJSXVEVHPDNR-UHFFFAOYSA-N
MW198.72 g/mol
LogP3.83
Rot. Bonds3

About 3-(4-chlorophenyl)butanethial

3-(4-chlorophenyl)butanethial (PubChem CID 58279670) has the molecular formula C10H11ClS and a molecular weight of 198.72 g/mol. Its IUPAC name is 3-(4-chlorophenyl)butanethial.

Molecular Properties

Compound Name3-(4-chlorophenyl)butanethial
PubChem CID58279670
Molecular FormulaC10H11ClS
Molecular Weight198.72 g/mol
Exact Mass198.03
IUPAC Name3-(4-chlorophenyl)butanethial
SMILESCC(CC=S)c1ccc(Cl)cc1
InChIInChI=1S/C10H11ClS/c1-8(6-7-12)9-2-4-10(11)5-3-9/h2-5,7-8H,6H2,1H3
InChIKeyUHHJSXVEVHPDNR-UHFFFAOYSA-N
XLogP3.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.72
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-yl-4-chlorobenzene;ethane
CID 91162250
1-chloro-4-(5-chloropentan-2-yl)benzene
CID 154098348
tris[2-(4-chlorophenyl)propyl]-selanylidene-λ5-phosphane
CID 132991778
1-chloro-4-hex-4-yn-2-ylbenzene
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4-(4-chlorophenyl)-N-methylpentan-2-amine
CID 64719416
[(2R,4R)-4-(4-chlorophenyl)pentan-2-yl] formate
CID 142840615
1-(1-azidopropan-2-yl)-4-chlorobenzene
CID 90211793
1-chloro-4-[(3S,4R)-4-methylhex-1-en-3-yl]benzene
CID 131847427
4-(4-chlorophenyl)pentanoyl chloride
CID 15332553
1-(4-chlorophenyl)ethaneselenol
CID 139265582
1-(4-chlorophenyl)ethylazanium
CID 18541873
1-chloro-4-(1-fluorobut-3-enyl)benzene
CID 86040171

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)butanethial?
The IUPAC name of 3-(4-chlorophenyl)butanethial (CID 58279670) is 3-(4-chlorophenyl)butanethial.
What is the SMILES notation for 3-(4-chlorophenyl)butanethial?
The canonical SMILES for 3-(4-chlorophenyl)butanethial is CC(CC=S)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)butanethial?
The InChIKey is UHHJSXVEVHPDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClS/c1-8(6-7-12)9-2-4-10(11)5-3-9/h2-5,7-8H,6H2,1H3.
What are the key properties of 3-(4-chlorophenyl)butanethial?
3-(4-chlorophenyl)butanethial has a molecular weight of 198.72 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)butanethial is sourced from PubChem (CID 58279670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).