3-ethylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]propanamide

C12H23NO2S — CID 111460060

IUPAC3-ethylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]propanamide
SMILESCCSCCC(=O)NCC1CCCC(O)C1
InChIInChI=1S/C12H23NO2S/c1-2-16-7-6-12(15)13-9-10-4-3-5-11(14)8-10/h10-11,14H,2-9H2,1H3,(H,13,15)
InChIKeyRGWGEZIAZMDQPR-UHFFFAOYSA-N
MW245.39 g/mol
LogP1.80
Rot. Bonds6

About 3-ethylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]propanamide

3-ethylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]propanamide (PubChem CID 111460060) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 3-ethylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]propanamide.

Molecular Properties

Compound Name3-ethylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]propanamide
PubChem CID111460060
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name3-ethylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]propanamide
SMILESCCSCCC(=O)NCC1CCCC(O)C1
InChIInChI=1S/C12H23NO2S/c1-2-16-7-6-12(15)13-9-10-4-3-5-11(14)8-10/h10-11,14H,2-9H2,1H3,(H,13,15)
InChIKeyRGWGEZIAZMDQPR-UHFFFAOYSA-N
XLogP1.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-hydroxycyclohexyl)methyl]-4-oxopentanamide
CID 106135913
4-ethoxy-N-[(3-hydroxycyclohexyl)methyl]butanamide
CID 103690736
N-[(3-hydroxycyclohexyl)methyl]-3-(propan-2-ylamino)propanamide
CID 114148146
5-hydroxy-N-[(3-hydroxycyclohexyl)methyl]pentanamide
CID 106137719
4-chloro-N-[(3-hydroxycyclohexyl)methyl]butanamide
CID 106128030
5-amino-N-[(3-hydroxycyclohexyl)methyl]hexanamide
CID 114148164
6-amino-N-[(3-hydroxycyclohexyl)methyl]-4,4-dimethylhexanamide
CID 106135278
3-(3,4-dimethylphenyl)sulfanyl-N-[(3-hydroxycyclohexyl)methyl]propanamide
CID 111460314
N-[4-[(3-hydroxycyclohexyl)methylamino]-4-oxobutyl]cyclopropanecarboxamide
CID 111459727
N-[(3-hydroxycyclohexyl)methyl]hept-6-ynamide
CID 103908789
N-[(3-hydroxycyclopentyl)methyl]-4-oxopentanamide
CID 106135905
N-[(3-hydroxycyclohexyl)methyl]-4-methyl-4-phenylpentanamide
CID 109379723

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]propanamide?
The IUPAC name of 3-ethylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]propanamide (CID 111460060) is 3-ethylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]propanamide.
What is the SMILES notation for 3-ethylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]propanamide?
The canonical SMILES for 3-ethylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]propanamide is CCSCCC(=O)NCC1CCCC(O)C1.
What is the InChIKey of 3-ethylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]propanamide?
The InChIKey is RGWGEZIAZMDQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-2-16-7-6-12(15)13-9-10-4-3-5-11(14)8-10/h10-11,14H,2-9H2,1H3,(H,13,15).
What are the key properties of 3-ethylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]propanamide?
3-ethylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]propanamide has a molecular weight of 245.39 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]propanamide is sourced from PubChem (CID 111460060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).