2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl chloride

C12H15ClO2S — CID 21470441

IUPAC2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl chloride
SMILESCOc1ccc(CSC(C)(C)C(=O)Cl)cc1
InChIInChI=1S/C12H15ClO2S/c1-12(2,11(13)14)16-8-9-4-6-10(15-3)7-5-9/h4-7H,8H2,1-3H3
InChIKeyNODVLMISUCPDBJ-UHFFFAOYSA-N
MW258.77 g/mol
LogP3.47
Rot. Bonds5

About 2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl chloride

2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl chloride (PubChem CID 21470441) has the molecular formula C12H15ClO2S and a molecular weight of 258.77 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl chloride.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl chloride
PubChem CID21470441
Molecular FormulaC12H15ClO2S
Molecular Weight258.77 g/mol
Exact Mass258.05
IUPAC Name2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl chloride
SMILESCOc1ccc(CSC(C)(C)C(=O)Cl)cc1
InChIInChI=1S/C12H15ClO2S/c1-12(2,11(13)14)16-8-9-4-6-10(15-3)7-5-9/h4-7H,8H2,1-3H3
InChIKeyNODVLMISUCPDBJ-UHFFFAOYSA-N
XLogP3.47
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 ≤ 53.47
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

2-[(4-methoxyphenyl)methylsulfanyl]acetyl chloride
CID 13273375
3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanal
CID 10082931
3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylbutanoic acid
CID 70059462
1,4-bis[2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropyl]piperazine
CID 15719169
methyl N'-[2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl]-N-methyl-N-phenylcarbamimidothioate
CID 24814559
(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 7009563
3-(4-methoxyphenyl)-2,2-dimethylpropanamide
CID 131843624
methyl 2-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxopentanoate
CID 20743352
[(2R)-2-(chloroamino)-3-[(4-methoxyphenyl)methylsulfanyl]propyl] 2,2-dimethylpropanoate
CID 59543105
ethyl (E,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-3-oxohept-5-enoate
CID 102069802
tert-butyl N-[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]carbamate
CID 91482840
(2R)-2-azaniumyl-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
CID 7009562

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl chloride?
The IUPAC name of 2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl chloride (CID 21470441) is 2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl chloride.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl chloride?
The canonical SMILES for 2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl chloride is COc1ccc(CSC(C)(C)C(=O)Cl)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl chloride?
The InChIKey is NODVLMISUCPDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO2S/c1-12(2,11(13)14)16-8-9-4-6-10(15-3)7-5-9/h4-7H,8H2,1-3H3.
What are the key properties of 2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl chloride?
2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl chloride has a molecular weight of 258.77 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl chloride is sourced from PubChem (CID 21470441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).