N-(3-methylbutyl)-4-methylsulfanylcyclohexane-1-carboxamide

C13H25NOS — CID 123797281

IUPACN-(3-methylbutyl)-4-methylsulfanylcyclohexane-1-carboxamide
SMILESCSC1CCC(C(=O)NCCC(C)C)CC1
InChIInChI=1S/C13H25NOS/c1-10(2)8-9-14-13(15)11-4-6-12(16-3)7-5-11/h10-12H,4-9H2,1-3H3,(H,14,15)
InChIKeyIWQXGMORACFXOY-UHFFFAOYSA-N
MW243.42 g/mol
LogP3.07
Rot. Bonds5

About N-(3-methylbutyl)-4-methylsulfanylcyclohexane-1-carboxamide

N-(3-methylbutyl)-4-methylsulfanylcyclohexane-1-carboxamide (PubChem CID 123797281) has the molecular formula C13H25NOS and a molecular weight of 243.42 g/mol. Its IUPAC name is N-(3-methylbutyl)-4-methylsulfanylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-4-methylsulfanylcyclohexane-1-carboxamide
PubChem CID123797281
Molecular FormulaC13H25NOS
Molecular Weight243.42 g/mol
Exact Mass243.17
IUPAC NameN-(3-methylbutyl)-4-methylsulfanylcyclohexane-1-carboxamide
SMILESCSC1CCC(C(=O)NCCC(C)C)CC1
InChIInChI=1S/C13H25NOS/c1-10(2)8-9-14-13(15)11-4-6-12(16-3)7-5-11/h10-12H,4-9H2,1-3H3,(H,14,15)
InChIKeyIWQXGMORACFXOY-UHFFFAOYSA-N
XLogP3.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.42
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-4-methylsulfanylcyclohexane-1-carboxamide?
The IUPAC name of N-(3-methylbutyl)-4-methylsulfanylcyclohexane-1-carboxamide (CID 123797281) is N-(3-methylbutyl)-4-methylsulfanylcyclohexane-1-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-4-methylsulfanylcyclohexane-1-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-4-methylsulfanylcyclohexane-1-carboxamide is CSC1CCC(C(=O)NCCC(C)C)CC1.
What is the InChIKey of N-(3-methylbutyl)-4-methylsulfanylcyclohexane-1-carboxamide?
The InChIKey is IWQXGMORACFXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NOS/c1-10(2)8-9-14-13(15)11-4-6-12(16-3)7-5-11/h10-12H,4-9H2,1-3H3,(H,14,15).
What are the key properties of N-(3-methylbutyl)-4-methylsulfanylcyclohexane-1-carboxamide?
N-(3-methylbutyl)-4-methylsulfanylcyclohexane-1-carboxamide has a molecular weight of 243.42 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-4-methylsulfanylcyclohexane-1-carboxamide is sourced from PubChem (CID 123797281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).