N-[(3-hydroxycyclohexyl)methyl]-2-methylthiolane-2-carboxamide

C13H23NO2S — CID 103773600

IUPACN-[(3-hydroxycyclohexyl)methyl]-2-methylthiolane-2-carboxamide
SMILESCC1(C(=O)NCC2CCCC(O)C2)CCCS1
InChIInChI=1S/C13H23NO2S/c1-13(6-3-7-17-13)12(16)14-9-10-4-2-5-11(15)8-10/h10-11,15H,2-9H2,1H3,(H,14,16)
InChIKeyVVIUSLBSPGJZDU-UHFFFAOYSA-N
MW257.40 g/mol
LogP1.94
Rot. Bonds3

About N-[(3-hydroxycyclohexyl)methyl]-2-methylthiolane-2-carboxamide

N-[(3-hydroxycyclohexyl)methyl]-2-methylthiolane-2-carboxamide (PubChem CID 103773600) has the molecular formula C13H23NO2S and a molecular weight of 257.40 g/mol. Its IUPAC name is N-[(3-hydroxycyclohexyl)methyl]-2-methylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-[(3-hydroxycyclohexyl)methyl]-2-methylthiolane-2-carboxamide
PubChem CID103773600
Molecular FormulaC13H23NO2S
Molecular Weight257.40 g/mol
Exact Mass257.14
IUPAC NameN-[(3-hydroxycyclohexyl)methyl]-2-methylthiolane-2-carboxamide
SMILESCC1(C(=O)NCC2CCCC(O)C2)CCCS1
InChIInChI=1S/C13H23NO2S/c1-13(6-3-7-17-13)12(16)14-9-10-4-2-5-11(15)8-10/h10-11,15H,2-9H2,1H3,(H,14,16)
InChIKeyVVIUSLBSPGJZDU-UHFFFAOYSA-N
XLogP1.94
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxycyclohexyl)methyl]-2-methylthiolane-2-carboxamide?
The IUPAC name of N-[(3-hydroxycyclohexyl)methyl]-2-methylthiolane-2-carboxamide (CID 103773600) is N-[(3-hydroxycyclohexyl)methyl]-2-methylthiolane-2-carboxamide.
What is the SMILES notation for N-[(3-hydroxycyclohexyl)methyl]-2-methylthiolane-2-carboxamide?
The canonical SMILES for N-[(3-hydroxycyclohexyl)methyl]-2-methylthiolane-2-carboxamide is CC1(C(=O)NCC2CCCC(O)C2)CCCS1.
What is the InChIKey of N-[(3-hydroxycyclohexyl)methyl]-2-methylthiolane-2-carboxamide?
The InChIKey is VVIUSLBSPGJZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2S/c1-13(6-3-7-17-13)12(16)14-9-10-4-2-5-11(15)8-10/h10-11,15H,2-9H2,1H3,(H,14,16).
What are the key properties of N-[(3-hydroxycyclohexyl)methyl]-2-methylthiolane-2-carboxamide?
N-[(3-hydroxycyclohexyl)methyl]-2-methylthiolane-2-carboxamide has a molecular weight of 257.40 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxycyclohexyl)methyl]-2-methylthiolane-2-carboxamide is sourced from PubChem (CID 103773600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).