3-(4-methoxyphenyl)sulfanyl-3-methylbutanoyl chloride

C12H15ClO2S — CID 22323720

IUPAC3-(4-methoxyphenyl)sulfanyl-3-methylbutanoyl chloride
SMILESCOc1ccc(SC(C)(C)CC(=O)Cl)cc1
InChIInChI=1S/C12H15ClO2S/c1-12(2,8-11(13)14)16-10-6-4-9(15-3)5-7-10/h4-7H,8H2,1-3H3
InChIKeyAQNWILXAIZVQAC-UHFFFAOYSA-N
MW258.77 g/mol
LogP3.72
Rot. Bonds5

About 3-(4-methoxyphenyl)sulfanyl-3-methylbutanoyl chloride

3-(4-methoxyphenyl)sulfanyl-3-methylbutanoyl chloride (PubChem CID 22323720) has the molecular formula C12H15ClO2S and a molecular weight of 258.77 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)sulfanyl-3-methylbutanoyl chloride.

Molecular Properties

Compound Name3-(4-methoxyphenyl)sulfanyl-3-methylbutanoyl chloride
PubChem CID22323720
Molecular FormulaC12H15ClO2S
Molecular Weight258.77 g/mol
Exact Mass258.05
IUPAC Name3-(4-methoxyphenyl)sulfanyl-3-methylbutanoyl chloride
SMILESCOc1ccc(SC(C)(C)CC(=O)Cl)cc1
InChIInChI=1S/C12H15ClO2S/c1-12(2,8-11(13)14)16-10-6-4-9(15-3)5-7-10/h4-7H,8H2,1-3H3
InChIKeyAQNWILXAIZVQAC-UHFFFAOYSA-N
XLogP3.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-3-(4-methoxyphenyl)sulfanyl-3-methylbutanamide
CID 57116563
1-methoxy-4-(4-methoxy-2-methylbutan-2-yl)sulfanylbenzene
CID 86117661
ethyl 3,3-bis[(4-methoxyphenyl)sulfanyl]-3-phenylpropanoate
CID 14593774
ethyl 2-(4-methoxyphenyl)sulfanyl-2,5-dimethylhex-4-enoate;N-hydroxy-2-(4-methoxyphenyl)sulfanyl-2,5-dimethylhex-4-enamide
CID 159863763
2-(4-methoxyphenyl)sulfanylpentan-3-one
CID 60973114
2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl chloride
CID 21470441
bis[2-(4-methoxyphenyl)sulfanylpropan-2-yloxy]-oxophosphanium
CID 23361439
4-(4-methoxyphenyl)sulfanylbutan-2-one
CID 11789059
2,2-dimethylpropane;1-(4-methoxyphenyl)propan-1-one
CID 143304952
2-[(4-methoxyphenyl)methylsulfanyl]acetyl chloride
CID 13273375
1-chloro-4-[4-(2-methylbutan-2-ylsulfanyl)phenoxy]benzene
CID 71038662
diethyl 2-acetyloxy-2-(4-methoxyphenyl)propanedioate
CID 14066104

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)sulfanyl-3-methylbutanoyl chloride?
The IUPAC name of 3-(4-methoxyphenyl)sulfanyl-3-methylbutanoyl chloride (CID 22323720) is 3-(4-methoxyphenyl)sulfanyl-3-methylbutanoyl chloride.
What is the SMILES notation for 3-(4-methoxyphenyl)sulfanyl-3-methylbutanoyl chloride?
The canonical SMILES for 3-(4-methoxyphenyl)sulfanyl-3-methylbutanoyl chloride is COc1ccc(SC(C)(C)CC(=O)Cl)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)sulfanyl-3-methylbutanoyl chloride?
The InChIKey is AQNWILXAIZVQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2S/c1-12(2,8-11(13)14)16-10-6-4-9(15-3)5-7-10/h4-7H,8H2,1-3H3.
What are the key properties of 3-(4-methoxyphenyl)sulfanyl-3-methylbutanoyl chloride?
3-(4-methoxyphenyl)sulfanyl-3-methylbutanoyl chloride has a molecular weight of 258.77 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)sulfanyl-3-methylbutanoyl chloride is sourced from PubChem (CID 22323720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).