2-chloro-N-(1,3-dithiolan-2-ylmethyl)-N-(2-methoxy-6-methylphenyl)acetamide

C14H18ClNO2S2 — CID 21403983

IUPAC2-chloro-N-(1,3-dithiolan-2-ylmethyl)-N-(2-methoxy-6-methylphenyl)acetamide
SMILESCOc1cccc(C)c1N(CC1SCCS1)C(=O)CCl
InChIInChI=1S/C14H18ClNO2S2/c1-10-4-3-5-11(18-2)14(10)16(12(17)8-15)9-13-19-6-7-20-13/h3-5,13H,6-9H2,1-2H3
InChIKeyOQIDXNBEFMHZQJ-UHFFFAOYSA-N
MW331.89 g/mol
LogP3.38
Rot. Bonds5

About 2-chloro-N-(1,3-dithiolan-2-ylmethyl)-N-(2-methoxy-6-methylphenyl)acetamide

2-chloro-N-(1,3-dithiolan-2-ylmethyl)-N-(2-methoxy-6-methylphenyl)acetamide (PubChem CID 21403983) has the molecular formula C14H18ClNO2S2 and a molecular weight of 331.89 g/mol. Its IUPAC name is 2-chloro-N-(1,3-dithiolan-2-ylmethyl)-N-(2-methoxy-6-methylphenyl)acetamide.

Molecular Properties

Compound Name2-chloro-N-(1,3-dithiolan-2-ylmethyl)-N-(2-methoxy-6-methylphenyl)acetamide
PubChem CID21403983
Molecular FormulaC14H18ClNO2S2
Molecular Weight331.89 g/mol
Exact Mass331.05
IUPAC Name2-chloro-N-(1,3-dithiolan-2-ylmethyl)-N-(2-methoxy-6-methylphenyl)acetamide
SMILESCOc1cccc(C)c1N(CC1SCCS1)C(=O)CCl
InChIInChI=1S/C14H18ClNO2S2/c1-10-4-3-5-11(18-2)14(10)16(12(17)8-15)9-13-19-6-7-20-13/h3-5,13H,6-9H2,1-2H3
InChIKeyOQIDXNBEFMHZQJ-UHFFFAOYSA-N
XLogP3.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.89
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1,3-dithiolan-2-ylmethyl)-N-(2-methoxy-6-methylphenyl)acetamide?
The IUPAC name of 2-chloro-N-(1,3-dithiolan-2-ylmethyl)-N-(2-methoxy-6-methylphenyl)acetamide (CID 21403983) is 2-chloro-N-(1,3-dithiolan-2-ylmethyl)-N-(2-methoxy-6-methylphenyl)acetamide.
What is the SMILES notation for 2-chloro-N-(1,3-dithiolan-2-ylmethyl)-N-(2-methoxy-6-methylphenyl)acetamide?
The canonical SMILES for 2-chloro-N-(1,3-dithiolan-2-ylmethyl)-N-(2-methoxy-6-methylphenyl)acetamide is COc1cccc(C)c1N(CC1SCCS1)C(=O)CCl.
What is the InChIKey of 2-chloro-N-(1,3-dithiolan-2-ylmethyl)-N-(2-methoxy-6-methylphenyl)acetamide?
The InChIKey is OQIDXNBEFMHZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2S2/c1-10-4-3-5-11(18-2)14(10)16(12(17)8-15)9-13-19-6-7-20-13/h3-5,13H,6-9H2,1-2H3.
What are the key properties of 2-chloro-N-(1,3-dithiolan-2-ylmethyl)-N-(2-methoxy-6-methylphenyl)acetamide?
2-chloro-N-(1,3-dithiolan-2-ylmethyl)-N-(2-methoxy-6-methylphenyl)acetamide has a molecular weight of 331.89 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1,3-dithiolan-2-ylmethyl)-N-(2-methoxy-6-methylphenyl)acetamide is sourced from PubChem (CID 21403983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).