N-(3-chlorobutyl)thiolane-2-carboxamide

C9H16ClNOS — CID 114302010

IUPACN-(3-chlorobutyl)thiolane-2-carboxamide
SMILESCC(Cl)CCNC(=O)C1CCCS1
InChIInChI=1S/C9H16ClNOS/c1-7(10)4-5-11-9(12)8-3-2-6-13-8/h7-8H,2-6H2,1H3,(H,11,12)
InChIKeyBFPMLAUYDVSFNY-UHFFFAOYSA-N
MW221.75 g/mol
LogP2.02
Rot. Bonds4

About N-(3-chlorobutyl)thiolane-2-carboxamide

N-(3-chlorobutyl)thiolane-2-carboxamide (PubChem CID 114302010) has the molecular formula C9H16ClNOS and a molecular weight of 221.75 g/mol. Its IUPAC name is N-(3-chlorobutyl)thiolane-2-carboxamide.

Molecular Properties

Compound NameN-(3-chlorobutyl)thiolane-2-carboxamide
PubChem CID114302010
Molecular FormulaC9H16ClNOS
Molecular Weight221.75 g/mol
Exact Mass221.06
IUPAC NameN-(3-chlorobutyl)thiolane-2-carboxamide
SMILESCC(Cl)CCNC(=O)C1CCCS1
InChIInChI=1S/C9H16ClNOS/c1-7(10)4-5-11-9(12)8-3-2-6-13-8/h7-8H,2-6H2,1H3,(H,11,12)
InChIKeyBFPMLAUYDVSFNY-UHFFFAOYSA-N
XLogP2.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.75
LogP ≤ 52.02
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-hydroxy-4-(thiolane-2-carbonylamino)butanoic acid
CID 107831935
N-(6-hydroxyhexyl)thiolane-2-carboxamide
CID 103919325
N-butylthiane-2-carboxamide
CID 110848251
N-(3-chlorobutyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 114301869
N-(4-chlorobutyl)thiane-2-carboxamide
CID 106845450
N-(3-hydroxypropyl)thiane-2-carboxamide
CID 80595762
N-(3-chlorobutyl)-2-(thian-4-yl)acetamide
CID 83137171
N-(2-chloro-3-methoxypropyl)thiane-2-carboxamide
CID 114298861
N-(2-hydroxy-2,3-dimethylpentyl)thiolane-2-carboxamide
CID 111477877
2-methoxy-3-(thiolane-2-carbonylamino)propanoic acid
CID 106107998
N-(1-chloro-4,4-dimethylpentan-3-yl)thiolane-2-carboxamide
CID 106355814
3-[(thiolane-2-carbonylamino)methyl]pentanoic acid
CID 81066125

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorobutyl)thiolane-2-carboxamide?
The IUPAC name of N-(3-chlorobutyl)thiolane-2-carboxamide (CID 114302010) is N-(3-chlorobutyl)thiolane-2-carboxamide.
What is the SMILES notation for N-(3-chlorobutyl)thiolane-2-carboxamide?
The canonical SMILES for N-(3-chlorobutyl)thiolane-2-carboxamide is CC(Cl)CCNC(=O)C1CCCS1.
What is the InChIKey of N-(3-chlorobutyl)thiolane-2-carboxamide?
The InChIKey is BFPMLAUYDVSFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNOS/c1-7(10)4-5-11-9(12)8-3-2-6-13-8/h7-8H,2-6H2,1H3,(H,11,12).
What are the key properties of N-(3-chlorobutyl)thiolane-2-carboxamide?
N-(3-chlorobutyl)thiolane-2-carboxamide has a molecular weight of 221.75 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorobutyl)thiolane-2-carboxamide is sourced from PubChem (CID 114302010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).