2-ethylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]-3-methylbutanamide

C14H27NO2S — CID 111459666

IUPAC2-ethylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]-3-methylbutanamide
SMILESCCSC(C(=O)NCC1CCCC(O)C1)C(C)C
InChIInChI=1S/C14H27NO2S/c1-4-18-13(10(2)3)14(17)15-9-11-6-5-7-12(16)8-11/h10-13,16H,4-9H2,1-3H3,(H,15,17)
InChIKeyRQKLAVDUZHQCNR-UHFFFAOYSA-N
MW273.44 g/mol
LogP2.43
Rot. Bonds6

About 2-ethylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]-3-methylbutanamide

2-ethylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]-3-methylbutanamide (PubChem CID 111459666) has the molecular formula C14H27NO2S and a molecular weight of 273.44 g/mol. Its IUPAC name is 2-ethylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-ethylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]-3-methylbutanamide
PubChem CID111459666
Molecular FormulaC14H27NO2S
Molecular Weight273.44 g/mol
Exact Mass273.18
IUPAC Name2-ethylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]-3-methylbutanamide
SMILESCCSC(C(=O)NCC1CCCC(O)C1)C(C)C
InChIInChI=1S/C14H27NO2S/c1-4-18-13(10(2)3)14(17)15-9-11-6-5-7-12(16)8-11/h10-13,16H,4-9H2,1-3H3,(H,15,17)
InChIKeyRQKLAVDUZHQCNR-UHFFFAOYSA-N
XLogP2.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.44
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]-3-methylbutanamide?
The IUPAC name of 2-ethylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]-3-methylbutanamide (CID 111459666) is 2-ethylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]-3-methylbutanamide.
What is the SMILES notation for 2-ethylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]-3-methylbutanamide?
The canonical SMILES for 2-ethylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]-3-methylbutanamide is CCSC(C(=O)NCC1CCCC(O)C1)C(C)C.
What is the InChIKey of 2-ethylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]-3-methylbutanamide?
The InChIKey is RQKLAVDUZHQCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2S/c1-4-18-13(10(2)3)14(17)15-9-11-6-5-7-12(16)8-11/h10-13,16H,4-9H2,1-3H3,(H,15,17).
What are the key properties of 2-ethylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]-3-methylbutanamide?
2-ethylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]-3-methylbutanamide has a molecular weight of 273.44 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-N-[(3-hydroxycyclohexyl)methyl]-3-methylbutanamide is sourced from PubChem (CID 111459666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).