N-(2-hydroxy-2-methylpropyl)-4-methylsulfanylcyclohexane-1-carboxamide

C12H23NO2S — CID 123886905

IUPACN-(2-hydroxy-2-methylpropyl)-4-methylsulfanylcyclohexane-1-carboxamide
SMILESCSC1CCC(C(=O)NCC(C)(C)O)CC1
InChIInChI=1S/C12H23NO2S/c1-12(2,15)8-13-11(14)9-4-6-10(16-3)7-5-9/h9-10,15H,4-8H2,1-3H3,(H,13,14)
InChIKeyQFEHSHGEKWGNFL-UHFFFAOYSA-N
MW245.39 g/mol
LogP1.80
Rot. Bonds4

About N-(2-hydroxy-2-methylpropyl)-4-methylsulfanylcyclohexane-1-carboxamide

N-(2-hydroxy-2-methylpropyl)-4-methylsulfanylcyclohexane-1-carboxamide (PubChem CID 123886905) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is N-(2-hydroxy-2-methylpropyl)-4-methylsulfanylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methylpropyl)-4-methylsulfanylcyclohexane-1-carboxamide
PubChem CID123886905
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC NameN-(2-hydroxy-2-methylpropyl)-4-methylsulfanylcyclohexane-1-carboxamide
SMILESCSC1CCC(C(=O)NCC(C)(C)O)CC1
InChIInChI=1S/C12H23NO2S/c1-12(2,15)8-13-11(14)9-4-6-10(16-3)7-5-9/h9-10,15H,4-8H2,1-3H3,(H,13,14)
InChIKeyQFEHSHGEKWGNFL-UHFFFAOYSA-N
XLogP1.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methylpropyl)-4-methylsulfanylcyclohexane-1-carboxamide?
The IUPAC name of N-(2-hydroxy-2-methylpropyl)-4-methylsulfanylcyclohexane-1-carboxamide (CID 123886905) is N-(2-hydroxy-2-methylpropyl)-4-methylsulfanylcyclohexane-1-carboxamide.
What is the SMILES notation for N-(2-hydroxy-2-methylpropyl)-4-methylsulfanylcyclohexane-1-carboxamide?
The canonical SMILES for N-(2-hydroxy-2-methylpropyl)-4-methylsulfanylcyclohexane-1-carboxamide is CSC1CCC(C(=O)NCC(C)(C)O)CC1.
What is the InChIKey of N-(2-hydroxy-2-methylpropyl)-4-methylsulfanylcyclohexane-1-carboxamide?
The InChIKey is QFEHSHGEKWGNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-12(2,15)8-13-11(14)9-4-6-10(16-3)7-5-9/h9-10,15H,4-8H2,1-3H3,(H,13,14).
What are the key properties of N-(2-hydroxy-2-methylpropyl)-4-methylsulfanylcyclohexane-1-carboxamide?
N-(2-hydroxy-2-methylpropyl)-4-methylsulfanylcyclohexane-1-carboxamide has a molecular weight of 245.39 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methylpropyl)-4-methylsulfanylcyclohexane-1-carboxamide is sourced from PubChem (CID 123886905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).