N-[(4-hydroxycyclohexyl)methyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide

C13H23NO2S — CID 106137808

IUPACN-[(4-hydroxycyclohexyl)methyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
SMILESO=C(CC1(CS)CC1)NCC1CCC(O)CC1
InChIInChI=1S/C13H23NO2S/c15-11-3-1-10(2-4-11)8-14-12(16)7-13(9-17)5-6-13/h10-11,15,17H,1-9H2,(H,14,16)
InChIKeyRJEOSYWAOYVSAU-UHFFFAOYSA-N
MW257.40 g/mol
LogP1.75
Rot. Bonds5

About N-[(4-hydroxycyclohexyl)methyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide

N-[(4-hydroxycyclohexyl)methyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide (PubChem CID 106137808) has the molecular formula C13H23NO2S and a molecular weight of 257.40 g/mol. Its IUPAC name is N-[(4-hydroxycyclohexyl)methyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide.

Molecular Properties

Compound NameN-[(4-hydroxycyclohexyl)methyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
PubChem CID106137808
Molecular FormulaC13H23NO2S
Molecular Weight257.40 g/mol
Exact Mass257.14
IUPAC NameN-[(4-hydroxycyclohexyl)methyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
SMILESO=C(CC1(CS)CC1)NCC1CCC(O)CC1
InChIInChI=1S/C13H23NO2S/c15-11-3-1-10(2-4-11)8-14-12(16)7-13(9-17)5-6-13/h10-11,15,17H,1-9H2,(H,14,16)
InChIKeyRJEOSYWAOYVSAU-UHFFFAOYSA-N
XLogP1.75
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 51.75
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

N-[(4-hydroxycyclohexyl)methyl]cyclopropanecarboxamide
CID 106122134
N-[(4-hydroxycyclohexyl)methyl]-3,3-dimethylbutanamide
CID 106123837
N-[(4-hydroxy-1-methylcyclohexyl)methyl]formamide;3-sulfanylpropanamide
CID 155598750
N-[2-(2-hydroxyethyl)pentyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 106118463
2-cyclopropyl-N-[(4-hydroxycyclohexyl)methyl]acetamide
CID 106121247
2-cyclopropyl-N-[(4-hydroxycyclohexyl)methyl]propanamide
CID 106121481
N-[(4-hydroxycyclohexyl)methyl]-2-methylsulfanylacetamide
CID 106121584
N-[(4-hydroxycyclohexyl)methyl]-4-methylpentanamide
CID 106122083
N-[(4-hydroxycyclohexyl)methyl]-3-methylsulfanylpropanamide
CID 106122099
N-[(4-hydroxycyclohexyl)methyl]-3,5,5-trimethylhexanamide
CID 106122177
N-[(4-hydroxycyclohexyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 106122507
N-[(4-hydroxycyclohexyl)methyl]pentanamide
CID 106122642

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxycyclohexyl)methyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide?
The IUPAC name of N-[(4-hydroxycyclohexyl)methyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide (CID 106137808) is N-[(4-hydroxycyclohexyl)methyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide.
What is the SMILES notation for N-[(4-hydroxycyclohexyl)methyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide?
The canonical SMILES for N-[(4-hydroxycyclohexyl)methyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide is O=C(CC1(CS)CC1)NCC1CCC(O)CC1.
What is the InChIKey of N-[(4-hydroxycyclohexyl)methyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide?
The InChIKey is RJEOSYWAOYVSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2S/c15-11-3-1-10(2-4-11)8-14-12(16)7-13(9-17)5-6-13/h10-11,15,17H,1-9H2,(H,14,16).
What are the key properties of N-[(4-hydroxycyclohexyl)methyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide?
N-[(4-hydroxycyclohexyl)methyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide has a molecular weight of 257.40 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxycyclohexyl)methyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide is sourced from PubChem (CID 106137808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).