N-(4-hydroxycyclohexyl)-2-methylthiolane-2-carboxamide

C12H21NO2S — CID 80949249

IUPACN-(4-hydroxycyclohexyl)-2-methylthiolane-2-carboxamide
SMILESCC1(C(=O)NC2CCC(O)CC2)CCCS1
InChIInChI=1S/C12H21NO2S/c1-12(7-2-8-16-12)11(15)13-9-3-5-10(14)6-4-9/h9-10,14H,2-8H2,1H3,(H,13,15)
InChIKeyJJBVPNWHQFAPFK-UHFFFAOYSA-N
MW243.37 g/mol
LogP1.69
Rot. Bonds2

About N-(4-hydroxycyclohexyl)-2-methylthiolane-2-carboxamide

N-(4-hydroxycyclohexyl)-2-methylthiolane-2-carboxamide (PubChem CID 80949249) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is N-(4-hydroxycyclohexyl)-2-methylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxycyclohexyl)-2-methylthiolane-2-carboxamide
PubChem CID80949249
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC NameN-(4-hydroxycyclohexyl)-2-methylthiolane-2-carboxamide
SMILESCC1(C(=O)NC2CCC(O)CC2)CCCS1
InChIInChI=1S/C12H21NO2S/c1-12(7-2-8-16-12)11(15)13-9-3-5-10(14)6-4-9/h9-10,14H,2-8H2,1H3,(H,13,15)
InChIKeyJJBVPNWHQFAPFK-UHFFFAOYSA-N
XLogP1.69
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxycyclohexyl)-2-methylthiolane-2-carboxamide?
The IUPAC name of N-(4-hydroxycyclohexyl)-2-methylthiolane-2-carboxamide (CID 80949249) is N-(4-hydroxycyclohexyl)-2-methylthiolane-2-carboxamide.
What is the SMILES notation for N-(4-hydroxycyclohexyl)-2-methylthiolane-2-carboxamide?
The canonical SMILES for N-(4-hydroxycyclohexyl)-2-methylthiolane-2-carboxamide is CC1(C(=O)NC2CCC(O)CC2)CCCS1.
What is the InChIKey of N-(4-hydroxycyclohexyl)-2-methylthiolane-2-carboxamide?
The InChIKey is JJBVPNWHQFAPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-12(7-2-8-16-12)11(15)13-9-3-5-10(14)6-4-9/h9-10,14H,2-8H2,1H3,(H,13,15).
What are the key properties of N-(4-hydroxycyclohexyl)-2-methylthiolane-2-carboxamide?
N-(4-hydroxycyclohexyl)-2-methylthiolane-2-carboxamide has a molecular weight of 243.37 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxycyclohexyl)-2-methylthiolane-2-carboxamide is sourced from PubChem (CID 80949249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).