4-tert-butylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]butanamide

C15H29NO2S — CID 109379721

IUPAC4-tert-butylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]butanamide
SMILESCC(C)(C)SCCCC(=O)NCC1CCCC(O)C1
InChIInChI=1S/C15H29NO2S/c1-15(2,3)19-9-5-8-14(18)16-11-12-6-4-7-13(17)10-12/h12-13,17H,4-11H2,1-3H3,(H,16,18)
InChIKeyNJACOVMMVPFBND-UHFFFAOYSA-N
MW287.47 g/mol
LogP2.97
Rot. Bonds6

About 4-tert-butylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]butanamide

4-tert-butylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]butanamide (PubChem CID 109379721) has the molecular formula C15H29NO2S and a molecular weight of 287.47 g/mol. Its IUPAC name is 4-tert-butylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]butanamide.

Molecular Properties

Compound Name4-tert-butylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]butanamide
PubChem CID109379721
Molecular FormulaC15H29NO2S
Molecular Weight287.47 g/mol
Exact Mass287.19
IUPAC Name4-tert-butylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]butanamide
SMILESCC(C)(C)SCCCC(=O)NCC1CCCC(O)C1
InChIInChI=1S/C15H29NO2S/c1-15(2,3)19-9-5-8-14(18)16-11-12-6-4-7-13(17)10-12/h12-13,17H,4-11H2,1-3H3,(H,16,18)
InChIKeyNJACOVMMVPFBND-UHFFFAOYSA-N
XLogP2.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.47
LogP ≤ 52.97
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 4-tert-butylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]butanamide?
The IUPAC name of 4-tert-butylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]butanamide (CID 109379721) is 4-tert-butylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]butanamide.
What is the SMILES notation for 4-tert-butylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]butanamide?
The canonical SMILES for 4-tert-butylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]butanamide is CC(C)(C)SCCCC(=O)NCC1CCCC(O)C1.
What is the InChIKey of 4-tert-butylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]butanamide?
The InChIKey is NJACOVMMVPFBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO2S/c1-15(2,3)19-9-5-8-14(18)16-11-12-6-4-7-13(17)10-12/h12-13,17H,4-11H2,1-3H3,(H,16,18).
What are the key properties of 4-tert-butylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]butanamide?
4-tert-butylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]butanamide has a molecular weight of 287.47 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]butanamide is sourced from PubChem (CID 109379721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).