(4-chlorophenyl)sulfanyl acetate

C8H7ClO2S — CID 139466888

IUPAC(4-chlorophenyl)sulfanyl acetate
SMILESCC(=O)OSc1ccc(Cl)cc1
InChIInChI=1S/C8H7ClO2S/c1-6(10)11-12-8-4-2-7(9)3-5-8/h2-5H,1H3
InChIKeyMOFUWRSFLHNZRM-UHFFFAOYSA-N
MW202.66 g/mol
LogP2.91
Rot. Bonds2

About (4-chlorophenyl)sulfanyl acetate

(4-chlorophenyl)sulfanyl acetate (PubChem CID 139466888) has the molecular formula C8H7ClO2S and a molecular weight of 202.66 g/mol. Its IUPAC name is (4-chlorophenyl)sulfanyl acetate.

Molecular Properties

Compound Name(4-chlorophenyl)sulfanyl acetate
PubChem CID139466888
Molecular FormulaC8H7ClO2S
Molecular Weight202.66 g/mol
Exact Mass201.99
IUPAC Name(4-chlorophenyl)sulfanyl acetate
SMILESCC(=O)OSc1ccc(Cl)cc1
InChIInChI=1S/C8H7ClO2S/c1-6(10)11-12-8-4-2-7(9)3-5-8/h2-5H,1H3
InChIKeyMOFUWRSFLHNZRM-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.66
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)sulfanyloxypropanoic acid
CID 57373570
2-(4-chlorophenyl)sulfanyloxypropanoate
CID 57373569
(4-chlorophenyl) acetate
CID 13410
2-(4-chlorophenyl)propan-2-yl acetate
CID 23447101
3-(4-chlorophenyl)sulfanyl-2-methylprop-2-enoic acid
CID 67544377
methyl 2-(4-chlorophenyl)sulfanylprop-2-enoate
CID 142240812
(4-chlorophenyl) thiohypobromite
CID 12623145
bis[(4-chlorophenyl)sulfanyl]phosphinic acid
CID 11142675
2-(4-chlorophenyl)butan-2-yl acetate
CID 177419168
1-chloro-4-[(1E,3E)-4-methoxy-2-methylbuta-1,3-dienyl]sulfanylbenzene
CID 10705249
[(E)-2-(4-chlorophenyl)ethenyl] acetate
CID 102224059
methyl 3-(4-chlorophenyl)sulfanyl-2-methylbutanoate
CID 79392425

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)sulfanyl acetate?
The IUPAC name of (4-chlorophenyl)sulfanyl acetate (CID 139466888) is (4-chlorophenyl)sulfanyl acetate.
What is the SMILES notation for (4-chlorophenyl)sulfanyl acetate?
The canonical SMILES for (4-chlorophenyl)sulfanyl acetate is CC(=O)OSc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)sulfanyl acetate?
The InChIKey is MOFUWRSFLHNZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO2S/c1-6(10)11-12-8-4-2-7(9)3-5-8/h2-5H,1H3.
What are the key properties of (4-chlorophenyl)sulfanyl acetate?
(4-chlorophenyl)sulfanyl acetate has a molecular weight of 202.66 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)sulfanyl acetate is sourced from PubChem (CID 139466888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).