N-[(3-chlorocyclohexyl)methyl]thiolane-3-carboxamide

C12H20ClNOS — CID 106131848

IUPACN-[(3-chlorocyclohexyl)methyl]thiolane-3-carboxamide
SMILESO=C(NCC1CCCC(Cl)C1)C1CCSC1
InChIInChI=1S/C12H20ClNOS/c13-11-3-1-2-9(6-11)7-14-12(15)10-4-5-16-8-10/h9-11H,1-8H2,(H,14,15)
InChIKeyIUTQPJUVMIDNTK-UHFFFAOYSA-N
MW261.82 g/mol
LogP2.65
Rot. Bonds3

About N-[(3-chlorocyclohexyl)methyl]thiolane-3-carboxamide

N-[(3-chlorocyclohexyl)methyl]thiolane-3-carboxamide (PubChem CID 106131848) has the molecular formula C12H20ClNOS and a molecular weight of 261.82 g/mol. Its IUPAC name is N-[(3-chlorocyclohexyl)methyl]thiolane-3-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorocyclohexyl)methyl]thiolane-3-carboxamide
PubChem CID106131848
Molecular FormulaC12H20ClNOS
Molecular Weight261.82 g/mol
Exact Mass261.10
IUPAC NameN-[(3-chlorocyclohexyl)methyl]thiolane-3-carboxamide
SMILESO=C(NCC1CCCC(Cl)C1)C1CCSC1
InChIInChI=1S/C12H20ClNOS/c13-11-3-1-2-9(6-11)7-14-12(15)10-4-5-16-8-10/h9-11H,1-8H2,(H,14,15)
InChIKeyIUTQPJUVMIDNTK-UHFFFAOYSA-N
XLogP2.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.82
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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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorocyclohexyl)methyl]thiolane-3-carboxamide?
The IUPAC name of N-[(3-chlorocyclohexyl)methyl]thiolane-3-carboxamide (CID 106131848) is N-[(3-chlorocyclohexyl)methyl]thiolane-3-carboxamide.
What is the SMILES notation for N-[(3-chlorocyclohexyl)methyl]thiolane-3-carboxamide?
The canonical SMILES for N-[(3-chlorocyclohexyl)methyl]thiolane-3-carboxamide is O=C(NCC1CCCC(Cl)C1)C1CCSC1.
What is the InChIKey of N-[(3-chlorocyclohexyl)methyl]thiolane-3-carboxamide?
The InChIKey is IUTQPJUVMIDNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNOS/c13-11-3-1-2-9(6-11)7-14-12(15)10-4-5-16-8-10/h9-11H,1-8H2,(H,14,15).
What are the key properties of N-[(3-chlorocyclohexyl)methyl]thiolane-3-carboxamide?
N-[(3-chlorocyclohexyl)methyl]thiolane-3-carboxamide has a molecular weight of 261.82 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorocyclohexyl)methyl]thiolane-3-carboxamide is sourced from PubChem (CID 106131848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).