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

C10H11ClO2S — CID 13273375

IUPAC2-[(4-methoxyphenyl)methylsulfanyl]acetyl chloride
SMILESCOc1ccc(CSCC(=O)Cl)cc1
InChIInChI=1S/C10H11ClO2S/c1-13-9-4-2-8(3-5-9)6-14-7-10(11)12/h2-5H,6-7H2,1H3
InChIKeyBYRSVMQVBQLYHL-UHFFFAOYSA-N
MW230.72 g/mol
LogP2.69
Rot. Bonds5

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

2-[(4-methoxyphenyl)methylsulfanyl]acetyl chloride (PubChem CID 13273375) has the molecular formula C10H11ClO2S and a molecular weight of 230.72 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylsulfanyl]acetyl chloride.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylsulfanyl]acetyl chloride
PubChem CID13273375
Molecular FormulaC10H11ClO2S
Molecular Weight230.72 g/mol
Exact Mass230.02
IUPAC Name2-[(4-methoxyphenyl)methylsulfanyl]acetyl chloride
SMILESCOc1ccc(CSCC(=O)Cl)cc1
InChIInChI=1S/C10H11ClO2S/c1-13-9-4-2-8(3-5-9)6-14-7-10(11)12/h2-5H,6-7H2,1H3
InChIKeyBYRSVMQVBQLYHL-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.72
LogP ≤ 52.69
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]-N-methylacetamide
CID 53279533
2-[(4-methoxyphenyl)methylsulfanyl]-N-propan-2-ylacetamide
CID 53279539
2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoyl chloride
CID 21470441
N-(2-methoxyethyl)-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
CID 53279569
N-[(4-methoxyphenyl)methyl]-N-methyl-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 50874829
N-cyclopentyl-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
CID 53279549
(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 7009563
1-(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]ethanone;(4-methylphenyl)methanethiol
CID 158640148
2-[(4-methoxyphenyl)methylsulfanyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 46766994
1-fluoro-4-[(4-methoxyphenyl)methylsulfanylmethyl]benzene
CID 59882027
2-[(4-bromophenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2971850
N-[[4-(dimethylamino)phenyl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
CID 53278903

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylsulfanyl]acetyl chloride?
The IUPAC name of 2-[(4-methoxyphenyl)methylsulfanyl]acetyl chloride (CID 13273375) is 2-[(4-methoxyphenyl)methylsulfanyl]acetyl chloride.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylsulfanyl]acetyl chloride?
The canonical SMILES for 2-[(4-methoxyphenyl)methylsulfanyl]acetyl chloride is COc1ccc(CSCC(=O)Cl)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylsulfanyl]acetyl chloride?
The InChIKey is BYRSVMQVBQLYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2S/c1-13-9-4-2-8(3-5-9)6-14-7-10(11)12/h2-5H,6-7H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methylsulfanyl]acetyl chloride?
2-[(4-methoxyphenyl)methylsulfanyl]acetyl chloride has a molecular weight of 230.72 g/mol, XLogP of 2.69, 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]acetyl chloride is sourced from PubChem (CID 13273375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).