2-chloro-N-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]acetamide

C12H16ClNO3S2 — CID 155804397

IUPAC2-chloro-N-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccsc1CN(C(=O)CCl)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H16ClNO3S2/c1-9-2-4-18-11(9)7-14(12(15)6-13)10-3-5-19(16,17)8-10/h2,4,10H,3,5-8H2,1H3
InChIKeyCSBXKFJVTJISNE-UHFFFAOYSA-N
MW321.85 g/mol
LogP1.81
Rot. Bonds4

About 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]acetamide

2-chloro-N-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 155804397) has the molecular formula C12H16ClNO3S2 and a molecular weight of 321.85 g/mol. Its IUPAC name is 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
PubChem CID155804397
Molecular FormulaC12H16ClNO3S2
Molecular Weight321.85 g/mol
Exact Mass321.03
IUPAC Name2-chloro-N-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCc1ccsc1CN(C(=O)CCl)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H16ClNO3S2/c1-9-2-4-18-11(9)7-14(12(15)6-13)10-3-5-19(16,17)8-10/h2,4,10H,3,5-8H2,1H3
InChIKeyCSBXKFJVTJISNE-UHFFFAOYSA-N
XLogP1.81
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 51.81
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-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 155804397) is 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]acetamide is Cc1ccsc1CN(C(=O)CCl)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is CSBXKFJVTJISNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3S2/c1-9-2-4-18-11(9)7-14(12(15)6-13)10-3-5-19(16,17)8-10/h2,4,10H,3,5-8H2,1H3.
What are the key properties of 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]acetamide?
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 321.85 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 155804397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).