N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-sulfanylpropanamide

C11H21NO2S — CID 107034279

IUPACN-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-sulfanylpropanamide
SMILESCC(S)C(=O)NCC1(CO)CCCCC1
InChIInChI=1S/C11H21NO2S/c1-9(15)10(14)12-7-11(8-13)5-3-2-4-6-11/h9,13,15H,2-8H2,1H3,(H,12,14)
InChIKeyKRSLJTYQOJZJOS-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.36
Rot. Bonds4

About N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-sulfanylpropanamide

N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-sulfanylpropanamide (PubChem CID 107034279) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-sulfanylpropanamide.

Molecular Properties

Compound NameN-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-sulfanylpropanamide
PubChem CID107034279
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC NameN-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-sulfanylpropanamide
SMILESCC(S)C(=O)NCC1(CO)CCCCC1
InChIInChI=1S/C11H21NO2S/c1-9(15)10(14)12-7-11(8-13)5-3-2-4-6-11/h9,13,15H,2-8H2,1H3,(H,12,14)
InChIKeyKRSLJTYQOJZJOS-UHFFFAOYSA-N
XLogP1.36
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.36
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

(2S)-2-amino-N-[[1-(hydroxymethyl)cyclopentyl]methyl]propanamide
CID 115360089
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2,3-dimethylbutanamide
CID 115362678
2-acetamido-N-[[1-(hydroxymethyl)cyclohexyl]methyl]propanamide
CID 112699726
2-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]butanamide
CID 103966036
2-(aminomethyl)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-3-methylbutanamide
CID 113293899
(2S)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-pyrrolidin-1-ylpropanamide
CID 125439624
1-[[1-(hydroxymethyl)cyclopentyl]methyl]-3-propan-2-ylurea
CID 115362818
N-[[1-(dimethylamino)cyclopentyl]methyl]-2-sulfanylpropanamide
CID 107034071
2-acetamido-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-3-methylbutanamide
CID 115362386
(2S)-2-amino-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-3-methylpentanamide
CID 113293910
3-amino-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-oxobutanoic acid
CID 103966705
N-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-phenyl-2-sulfanylpropanamide
CID 107034274

Frequently Asked Questions

What is the IUPAC name of N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-sulfanylpropanamide?
The IUPAC name of N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-sulfanylpropanamide (CID 107034279) is N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-sulfanylpropanamide.
What is the SMILES notation for N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-sulfanylpropanamide?
The canonical SMILES for N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-sulfanylpropanamide is CC(S)C(=O)NCC1(CO)CCCCC1.
What is the InChIKey of N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-sulfanylpropanamide?
The InChIKey is KRSLJTYQOJZJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-9(15)10(14)12-7-11(8-13)5-3-2-4-6-11/h9,13,15H,2-8H2,1H3,(H,12,14).
What are the key properties of N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-sulfanylpropanamide?
N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-sulfanylpropanamide has a molecular weight of 231.36 g/mol, XLogP of 1.36, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-sulfanylpropanamide is sourced from PubChem (CID 107034279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).