2-butylsulfanyl-N-[(1R,2R)-2-hydroxycyclohexyl]acetamide

C12H23NO2S — CID 104927137

IUPAC2-butylsulfanyl-N-[(1R,2R)-2-hydroxycyclohexyl]acetamide
SMILESCCCCSCC(=O)N[C@@H]1CCCC[C@H]1O
InChIInChI=1S/C12H23NO2S/c1-2-3-8-16-9-12(15)13-10-6-4-5-7-11(10)14/h10-11,14H,2-9H2,1H3,(H,13,15)/t10-,11-/m1/s1
InChIKeyAHDBHOYTKQELLT-GHMZBOCLSA-N
MW245.39 g/mol
LogP1.94
Rot. Bonds6

About 2-butylsulfanyl-N-[(1R,2R)-2-hydroxycyclohexyl]acetamide

2-butylsulfanyl-N-[(1R,2R)-2-hydroxycyclohexyl]acetamide (PubChem CID 104927137) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 2-butylsulfanyl-N-[(1R,2R)-2-hydroxycyclohexyl]acetamide.

Molecular Properties

Compound Name2-butylsulfanyl-N-[(1R,2R)-2-hydroxycyclohexyl]acetamide
PubChem CID104927137
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name2-butylsulfanyl-N-[(1R,2R)-2-hydroxycyclohexyl]acetamide
SMILESCCCCSCC(=O)N[C@@H]1CCCC[C@H]1O
InChIInChI=1S/C12H23NO2S/c1-2-3-8-16-9-12(15)13-10-6-4-5-7-11(10)14/h10-11,14H,2-9H2,1H3,(H,13,15)/t10-,11-/m1/s1
InChIKeyAHDBHOYTKQELLT-GHMZBOCLSA-N
XLogP1.94
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 ≤ 51.94
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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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-N-[(1R,2R)-2-hydroxycyclohexyl]acetamide?
The IUPAC name of 2-butylsulfanyl-N-[(1R,2R)-2-hydroxycyclohexyl]acetamide (CID 104927137) is 2-butylsulfanyl-N-[(1R,2R)-2-hydroxycyclohexyl]acetamide.
What is the SMILES notation for 2-butylsulfanyl-N-[(1R,2R)-2-hydroxycyclohexyl]acetamide?
The canonical SMILES for 2-butylsulfanyl-N-[(1R,2R)-2-hydroxycyclohexyl]acetamide is CCCCSCC(=O)N[C@@H]1CCCC[C@H]1O.
What is the InChIKey of 2-butylsulfanyl-N-[(1R,2R)-2-hydroxycyclohexyl]acetamide?
The InChIKey is AHDBHOYTKQELLT-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-2-3-8-16-9-12(15)13-10-6-4-5-7-11(10)14/h10-11,14H,2-9H2,1H3,(H,13,15)/t10-,11-/m1/s1.
What are the key properties of 2-butylsulfanyl-N-[(1R,2R)-2-hydroxycyclohexyl]acetamide?
2-butylsulfanyl-N-[(1R,2R)-2-hydroxycyclohexyl]acetamide has a molecular weight of 245.39 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-N-[(1R,2R)-2-hydroxycyclohexyl]acetamide is sourced from PubChem (CID 104927137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).