N-(3-chlorobutyl)-2-(thian-4-yl)acetamide

C11H20ClNOS — CID 83137171

IUPACN-(3-chlorobutyl)-2-(thian-4-yl)acetamide
SMILESCC(Cl)CCNC(=O)CC1CCSCC1
InChIInChI=1S/C11H20ClNOS/c1-9(12)2-5-13-11(14)8-10-3-6-15-7-4-10/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeyHVAAMUGLOMCBGX-UHFFFAOYSA-N
MW249.81 g/mol
LogP2.65
Rot. Bonds5

About N-(3-chlorobutyl)-2-(thian-4-yl)acetamide

N-(3-chlorobutyl)-2-(thian-4-yl)acetamide (PubChem CID 83137171) has the molecular formula C11H20ClNOS and a molecular weight of 249.81 g/mol. Its IUPAC name is N-(3-chlorobutyl)-2-(thian-4-yl)acetamide.

Molecular Properties

Compound NameN-(3-chlorobutyl)-2-(thian-4-yl)acetamide
PubChem CID83137171
Molecular FormulaC11H20ClNOS
Molecular Weight249.81 g/mol
Exact Mass249.10
IUPAC NameN-(3-chlorobutyl)-2-(thian-4-yl)acetamide
SMILESCC(Cl)CCNC(=O)CC1CCSCC1
InChIInChI=1S/C11H20ClNOS/c1-9(12)2-5-13-11(14)8-10-3-6-15-7-4-10/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeyHVAAMUGLOMCBGX-UHFFFAOYSA-N
XLogP2.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.81
LogP ≤ 52.65
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

N-(4-chloropentyl)-2-(thian-4-yl)acetamide
CID 106129807
N-(3-chloro-4-methoxybutyl)-2-(thian-4-yl)acetamide
CID 106244228
4-methyl-6-[[2-(thian-4-yl)acetyl]amino]hexanoic acid
CID 83145581
N-[2-(2-hydroxypropylamino)ethyl]-2-(thian-4-yl)acetamide
CID 104593565
N-(3-bromo-4-methoxybutyl)-2-(thian-4-yl)acetamide
CID 106245071
N-propan-2-yl-2-(thian-4-yl)acetamide
CID 80708318
N-(2-cyanopropyl)-2-(thian-4-yl)acetamide
CID 80709073
N-(2-bromo-4-methylpentyl)-2-(thian-4-yl)acetamide
CID 107157564
N-(4-azidobutyl)-2-(thian-4-yl)acetamide
CID 106386643
methyl 2-[[2-(thian-4-yl)acetyl]amino]acetate
CID 80708805
N-(3-chlorobutyl)thiolane-2-carboxamide
CID 114302010
N-(4-bromo-2,2-dimethylbutyl)-2-(thian-4-yl)acetamide
CID 106143717

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorobutyl)-2-(thian-4-yl)acetamide?
The IUPAC name of N-(3-chlorobutyl)-2-(thian-4-yl)acetamide (CID 83137171) is N-(3-chlorobutyl)-2-(thian-4-yl)acetamide.
What is the SMILES notation for N-(3-chlorobutyl)-2-(thian-4-yl)acetamide?
The canonical SMILES for N-(3-chlorobutyl)-2-(thian-4-yl)acetamide is CC(Cl)CCNC(=O)CC1CCSCC1.
What is the InChIKey of N-(3-chlorobutyl)-2-(thian-4-yl)acetamide?
The InChIKey is HVAAMUGLOMCBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNOS/c1-9(12)2-5-13-11(14)8-10-3-6-15-7-4-10/h9-10H,2-8H2,1H3,(H,13,14).
What are the key properties of N-(3-chlorobutyl)-2-(thian-4-yl)acetamide?
N-(3-chlorobutyl)-2-(thian-4-yl)acetamide has a molecular weight of 249.81 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorobutyl)-2-(thian-4-yl)acetamide is sourced from PubChem (CID 83137171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).