N-(2-chloroethyl)-N-cyclopropyl-2-(thian-4-yl)acetamide

C12H20ClNOS — CID 83136807

IUPACN-(2-chloroethyl)-N-cyclopropyl-2-(thian-4-yl)acetamide
SMILESO=C(CC1CCSCC1)N(CCCl)C1CC1
InChIInChI=1S/C12H20ClNOS/c13-5-6-14(11-1-2-11)12(15)9-10-3-7-16-8-4-10/h10-11H,1-9H2
InChIKeyTUUGTUPOVIRVOA-UHFFFAOYSA-N
MW261.82 g/mol
LogP2.75
Rot. Bonds5

About N-(2-chloroethyl)-N-cyclopropyl-2-(thian-4-yl)acetamide

N-(2-chloroethyl)-N-cyclopropyl-2-(thian-4-yl)acetamide (PubChem CID 83136807) has the molecular formula C12H20ClNOS and a molecular weight of 261.82 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-cyclopropyl-2-(thian-4-yl)acetamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-cyclopropyl-2-(thian-4-yl)acetamide
PubChem CID83136807
Molecular FormulaC12H20ClNOS
Molecular Weight261.82 g/mol
Exact Mass261.10
IUPAC NameN-(2-chloroethyl)-N-cyclopropyl-2-(thian-4-yl)acetamide
SMILESO=C(CC1CCSCC1)N(CCCl)C1CC1
InChIInChI=1S/C12H20ClNOS/c13-5-6-14(11-1-2-11)12(15)9-10-3-7-16-8-4-10/h10-11H,1-9H2
InChIKeyTUUGTUPOVIRVOA-UHFFFAOYSA-N
XLogP2.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.82
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-2-cyclohexyl-N-cyclopropylacetamide
CID 63394887
N-(2-chloroethyl)-N-cyclobutyl-2-cyclopropylacetamide
CID 102872541
N-(2-chloroethyl)-N,2-di(cyclobutyl)acetamide
CID 103166954
3-[cyclopropyl-[2-(thian-4-yl)acetyl]amino]propanoic acid
CID 83145481
N-(3-chloropropyl)-N-propan-2-yl-2-(thian-4-yl)acetamide
CID 83138254
N,2-dicyclopropyl-N-(2-hydroxyethyl)acetamide
CID 43576624
N-(2-chloroethyl)-3-cyclopentyl-N-cyclopropylpropanamide
CID 63394667
N-(2-chloroethyl)-N-cyclopropylbutanamide
CID 63394479
N-(2-chloroethyl)-3-cyclohexyl-N-cyclopropylpropanamide
CID 55186483
N-(2-cyanoethyl)-2-cycloheptyl-N-cyclopropylacetamide
CID 115680039
N-(4-aminocyclohexyl)-2-cyclopentyl-N-propylacetamide
CID 79111500
N-(2-bromoethyl)-N-cyclobutyl-2-cycloheptylacetamide
CID 102873056

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-cyclopropyl-2-(thian-4-yl)acetamide?
The IUPAC name of N-(2-chloroethyl)-N-cyclopropyl-2-(thian-4-yl)acetamide (CID 83136807) is N-(2-chloroethyl)-N-cyclopropyl-2-(thian-4-yl)acetamide.
What is the SMILES notation for N-(2-chloroethyl)-N-cyclopropyl-2-(thian-4-yl)acetamide?
The canonical SMILES for N-(2-chloroethyl)-N-cyclopropyl-2-(thian-4-yl)acetamide is O=C(CC1CCSCC1)N(CCCl)C1CC1.
What is the InChIKey of N-(2-chloroethyl)-N-cyclopropyl-2-(thian-4-yl)acetamide?
The InChIKey is TUUGTUPOVIRVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNOS/c13-5-6-14(11-1-2-11)12(15)9-10-3-7-16-8-4-10/h10-11H,1-9H2.
What are the key properties of N-(2-chloroethyl)-N-cyclopropyl-2-(thian-4-yl)acetamide?
N-(2-chloroethyl)-N-cyclopropyl-2-(thian-4-yl)acetamide has a molecular weight of 261.82 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-cyclopropyl-2-(thian-4-yl)acetamide is sourced from PubChem (CID 83136807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).