O-[2-(4-chlorophenyl)propyl] benzenecarbothioate

C16H15ClOS — CID 87433599

IUPACO-[2-(4-chlorophenyl)propyl] benzenecarbothioate
SMILESCC(COC(=S)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClOS/c1-12(13-7-9-15(17)10-8-13)11-18-16(19)14-5-3-2-4-6-14/h2-10,12H,11H2,1H3
InChIKeySUNXTOKHZWKRSM-UHFFFAOYSA-N
MW290.81 g/mol
LogP4.84
Rot. Bonds4

About O-[2-(4-chlorophenyl)propyl] benzenecarbothioate

O-[2-(4-chlorophenyl)propyl] benzenecarbothioate (PubChem CID 87433599) has the molecular formula C16H15ClOS and a molecular weight of 290.81 g/mol. Its IUPAC name is O-[2-(4-chlorophenyl)propyl] benzenecarbothioate.

Molecular Properties

Compound NameO-[2-(4-chlorophenyl)propyl] benzenecarbothioate
PubChem CID87433599
Molecular FormulaC16H15ClOS
Molecular Weight290.81 g/mol
Exact Mass290.05
IUPAC NameO-[2-(4-chlorophenyl)propyl] benzenecarbothioate
SMILESCC(COC(=S)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClOS/c1-12(13-7-9-15(17)10-8-13)11-18-16(19)14-5-3-2-4-6-14/h2-10,12H,11H2,1H3
InChIKeySUNXTOKHZWKRSM-UHFFFAOYSA-N
XLogP4.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.81
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-phenylpropyl] benzoate
CID 101021839
benzenecarbonothioyloxymethyl 2-methylpropanoate
CID 139615023
O-cyano benzenecarbothioate;O-(2-methylpropyl) benzenecarbothioate
CID 175129518
2-phenylpropyl 2-methylpropanoate
CID 576240
[(2R)-2-phenylpropyl] carbamate
CID 175384997
[(2S)-2-phenylpropyl] acetate
CID 10261650
2-phenylpropyl 2-chloro-2-oxoacetate
CID 57296608
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-phenylprop-2-en-1-amine
CID 115328414
1-(4-butan-2-ylphenyl)-2-phenylethane-1,2-dithione
CID 18994097
2-(4-phenylphenyl)propyl carbamate
CID 66715133
2-phenylpropyl 3,4,5-trihydroxybenzoate
CID 87719767
O-methyl 4-[(2R)-1-aminopropan-2-yl]benzenecarbothioate
CID 167283891

Frequently Asked Questions

What is the IUPAC name of O-[2-(4-chlorophenyl)propyl] benzenecarbothioate?
The IUPAC name of O-[2-(4-chlorophenyl)propyl] benzenecarbothioate (CID 87433599) is O-[2-(4-chlorophenyl)propyl] benzenecarbothioate.
What is the SMILES notation for O-[2-(4-chlorophenyl)propyl] benzenecarbothioate?
The canonical SMILES for O-[2-(4-chlorophenyl)propyl] benzenecarbothioate is CC(COC(=S)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of O-[2-(4-chlorophenyl)propyl] benzenecarbothioate?
The InChIKey is SUNXTOKHZWKRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClOS/c1-12(13-7-9-15(17)10-8-13)11-18-16(19)14-5-3-2-4-6-14/h2-10,12H,11H2,1H3.
What are the key properties of O-[2-(4-chlorophenyl)propyl] benzenecarbothioate?
O-[2-(4-chlorophenyl)propyl] benzenecarbothioate has a molecular weight of 290.81 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-(4-chlorophenyl)propyl] benzenecarbothioate is sourced from PubChem (CID 87433599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).