2-chloro-N-(thian-4-yl)acetamide

C7H12ClNOS — CID 115879873

IUPAC2-chloro-N-(thian-4-yl)acetamide
SMILESO=C(CCl)NC1CCSCC1
InChIInChI=1S/C7H12ClNOS/c8-5-7(10)9-6-1-3-11-4-2-6/h6H,1-5H2,(H,9,10)
InChIKeyQDAVFYSWYBSXLG-UHFFFAOYSA-N
MW193.70 g/mol
LogP1.24
Rot. Bonds2

About 2-chloro-N-(thian-4-yl)acetamide

2-chloro-N-(thian-4-yl)acetamide (PubChem CID 115879873) has the molecular formula C7H12ClNOS and a molecular weight of 193.70 g/mol. Its IUPAC name is 2-chloro-N-(thian-4-yl)acetamide.

Molecular Properties

Compound Name2-chloro-N-(thian-4-yl)acetamide
PubChem CID115879873
Molecular FormulaC7H12ClNOS
Molecular Weight193.70 g/mol
Exact Mass193.03
IUPAC Name2-chloro-N-(thian-4-yl)acetamide
SMILESO=C(CCl)NC1CCSCC1
InChIInChI=1S/C7H12ClNOS/c8-5-7(10)9-6-1-3-11-4-2-6/h6H,1-5H2,(H,9,10)
InChIKeyQDAVFYSWYBSXLG-UHFFFAOYSA-N
XLogP1.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.70
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-cyclododecylacetamide
CID 4285747
2-chloro-N-[4-(dimethylamino)cyclohexyl]acetamide
CID 66565735
4-(methylamino)-N-(thian-4-yl)butanamide;hydrochloride
CID 119765675
2-chloro-N-(1-cyclopropylpiperidin-4-yl)acetamide
CID 43424767
N-cyclohexyl-2-(thian-4-ylamino)acetamide
CID 115621808
4-amino-N-(thian-4-yl)butanamide;hydrochloride
CID 119313242
tert-butyl N-[3-oxo-3-(thian-4-ylamino)propyl]carbamate
CID 115599752
2-pyrrolidin-2-yl-N-(thian-4-yl)acetamide
CID 115738943
2-chloro-N-(cyclooctylcarbamoyl)acetamide
CID 43146080
2-chloro-N-(cyclohexylcarbamoyl)acetamide
CID 2424051
2-(2-aminophenyl)-N-(thian-4-yl)acetamide
CID 115753416
2-[4-[(2-chloroacetyl)amino]piperidin-1-yl]acetamide
CID 43425925

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(thian-4-yl)acetamide?
The IUPAC name of 2-chloro-N-(thian-4-yl)acetamide (CID 115879873) is 2-chloro-N-(thian-4-yl)acetamide.
What is the SMILES notation for 2-chloro-N-(thian-4-yl)acetamide?
The canonical SMILES for 2-chloro-N-(thian-4-yl)acetamide is O=C(CCl)NC1CCSCC1.
What is the InChIKey of 2-chloro-N-(thian-4-yl)acetamide?
The InChIKey is QDAVFYSWYBSXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClNOS/c8-5-7(10)9-6-1-3-11-4-2-6/h6H,1-5H2,(H,9,10).
What are the key properties of 2-chloro-N-(thian-4-yl)acetamide?
2-chloro-N-(thian-4-yl)acetamide has a molecular weight of 193.70 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(thian-4-yl)acetamide is sourced from PubChem (CID 115879873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).