N-[(2-hydroxycyclohexyl)methyl]-3-methyl-2-sulfanylbutanamide

C12H23NO2S — CID 107031039

IUPACN-[(2-hydroxycyclohexyl)methyl]-3-methyl-2-sulfanylbutanamide
SMILESCC(C)C(S)C(=O)NCC1CCCCC1O
InChIInChI=1S/C12H23NO2S/c1-8(2)11(16)12(15)13-7-9-5-3-4-6-10(9)14/h8-11,14,16H,3-7H2,1-2H3,(H,13,15)
InChIKeyPEJUARGVHFICKM-UHFFFAOYSA-N
MW245.39 g/mol
LogP1.61
Rot. Bonds4

About N-[(2-hydroxycyclohexyl)methyl]-3-methyl-2-sulfanylbutanamide

N-[(2-hydroxycyclohexyl)methyl]-3-methyl-2-sulfanylbutanamide (PubChem CID 107031039) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is N-[(2-hydroxycyclohexyl)methyl]-3-methyl-2-sulfanylbutanamide.

Molecular Properties

Compound NameN-[(2-hydroxycyclohexyl)methyl]-3-methyl-2-sulfanylbutanamide
PubChem CID107031039
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC NameN-[(2-hydroxycyclohexyl)methyl]-3-methyl-2-sulfanylbutanamide
SMILESCC(C)C(S)C(=O)NCC1CCCCC1O
InChIInChI=1S/C12H23NO2S/c1-8(2)11(16)12(15)13-7-9-5-3-4-6-10(9)14/h8-11,14,16H,3-7H2,1-2H3,(H,13,15)
InChIKeyPEJUARGVHFICKM-UHFFFAOYSA-N
XLogP1.61
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(2-hydroxycyclohexyl)methyl]propanamide
CID 64929109
(2R)-2-amino-N-[(2-hydroxycyclohexyl)methyl]propanamide
CID 79001441
(2S)-2-amino-N-[(2-hydroxycyclopentyl)methyl]-3-methylbutanamide
CID 79025652
3-amino-N-[(2-hydroxycyclohexyl)methyl]-2-methylbutanamide;hydrochloride
CID 120501252
(2S)-N-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-2-phenylpropanamide
CID 129445920
N-[2-(2-hydroxycyclohexyl)ethyl]-2,3-dimethylbutanamide
CID 165488206
3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-2-sulfanylbutanamide
CID 106024016
N-[(2-hydroxycyclohexyl)methyl]cyclopentanecarboxamide
CID 64928899
N-[2-(2-hydroxycyclohexyl)ethyl]-2-methylpropanamide
CID 165463094
N-[(2-hydroxycyclohexyl)methyl]-2-(methylamino)acetamide
CID 64912652
N-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-phenylpropanamide
CID 111471021
(2S)-N-cyclopentyl-2-[[(1S,2S)-2-hydroxycyclohexyl]methylamino]propanamide
CID 97046649

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxycyclohexyl)methyl]-3-methyl-2-sulfanylbutanamide?
The IUPAC name of N-[(2-hydroxycyclohexyl)methyl]-3-methyl-2-sulfanylbutanamide (CID 107031039) is N-[(2-hydroxycyclohexyl)methyl]-3-methyl-2-sulfanylbutanamide.
What is the SMILES notation for N-[(2-hydroxycyclohexyl)methyl]-3-methyl-2-sulfanylbutanamide?
The canonical SMILES for N-[(2-hydroxycyclohexyl)methyl]-3-methyl-2-sulfanylbutanamide is CC(C)C(S)C(=O)NCC1CCCCC1O.
What is the InChIKey of N-[(2-hydroxycyclohexyl)methyl]-3-methyl-2-sulfanylbutanamide?
The InChIKey is PEJUARGVHFICKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-8(2)11(16)12(15)13-7-9-5-3-4-6-10(9)14/h8-11,14,16H,3-7H2,1-2H3,(H,13,15).
What are the key properties of N-[(2-hydroxycyclohexyl)methyl]-3-methyl-2-sulfanylbutanamide?
N-[(2-hydroxycyclohexyl)methyl]-3-methyl-2-sulfanylbutanamide has a molecular weight of 245.39 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxycyclohexyl)methyl]-3-methyl-2-sulfanylbutanamide is sourced from PubChem (CID 107031039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).