[1-(3-methylsulfanylpropyl)azepan-2-yl]methanol

C11H23NOS — CID 116637761

IUPAC[1-(3-methylsulfanylpropyl)azepan-2-yl]methanol
SMILESCSCCCN1CCCCCC1CO
InChIInChI=1S/C11H23NOS/c1-14-9-5-8-12-7-4-2-3-6-11(12)10-13/h11,13H,2-10H2,1H3
InChIKeyANORGRPUXJLTNC-UHFFFAOYSA-N
MW217.38 g/mol
LogP1.98
Rot. Bonds5

About [1-(3-methylsulfanylpropyl)azepan-2-yl]methanol

[1-(3-methylsulfanylpropyl)azepan-2-yl]methanol (PubChem CID 116637761) has the molecular formula C11H23NOS and a molecular weight of 217.38 g/mol. Its IUPAC name is [1-(3-methylsulfanylpropyl)azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-(3-methylsulfanylpropyl)azepan-2-yl]methanol
PubChem CID116637761
Molecular FormulaC11H23NOS
Molecular Weight217.38 g/mol
Exact Mass217.15
IUPAC Name[1-(3-methylsulfanylpropyl)azepan-2-yl]methanol
SMILESCSCCCN1CCCCCC1CO
InChIInChI=1S/C11H23NOS/c1-14-9-5-8-12-7-4-2-3-6-11(12)10-13/h11,13H,2-10H2,1H3
InChIKeyANORGRPUXJLTNC-UHFFFAOYSA-N
XLogP1.98
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(3-methylsulfanylpropyl)piperidin-2-yl]methanol
CID 115665425
[1-(2-methylsulfanylethyl)pyrrolidin-2-yl]methanol
CID 115613879
[(2S)-1-(2-methylsulfanylethyl)pyrrolidin-2-yl]methanol
CID 103857733
3-[2-(hydroxymethyl)piperidin-1-yl]propan-1-ol;hydrobromide
CID 21144774
[1-(4-methoxybutyl)azepan-2-yl]methanol
CID 116637260
[1-(3-chloropropyl)piperidin-2-yl]methanol
CID 61407786
[1-(5-sulfanylpentyl)azepan-2-yl]methanol
CID 116640612
[1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]pentyl]pyrrolidin-2-yl]methanol
CID 111448331
2-methyl-N-[[1-(3-methylsulfanylpropyl)piperidin-2-yl]methyl]propan-1-amine
CID 113473678
4-[2-(hydroxymethyl)azepan-1-yl]butan-2-ol
CID 116636768
(1-ethylazepan-2-yl)methanol
CID 2849413
formic acid;N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]-2-methylsulfanylacetamide
CID 154907108

Frequently Asked Questions

What is the IUPAC name of [1-(3-methylsulfanylpropyl)azepan-2-yl]methanol?
The IUPAC name of [1-(3-methylsulfanylpropyl)azepan-2-yl]methanol (CID 116637761) is [1-(3-methylsulfanylpropyl)azepan-2-yl]methanol.
What is the SMILES notation for [1-(3-methylsulfanylpropyl)azepan-2-yl]methanol?
The canonical SMILES for [1-(3-methylsulfanylpropyl)azepan-2-yl]methanol is CSCCCN1CCCCCC1CO.
What is the InChIKey of [1-(3-methylsulfanylpropyl)azepan-2-yl]methanol?
The InChIKey is ANORGRPUXJLTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS/c1-14-9-5-8-12-7-4-2-3-6-11(12)10-13/h11,13H,2-10H2,1H3.
What are the key properties of [1-(3-methylsulfanylpropyl)azepan-2-yl]methanol?
[1-(3-methylsulfanylpropyl)azepan-2-yl]methanol has a molecular weight of 217.38 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methylsulfanylpropyl)azepan-2-yl]methanol is sourced from PubChem (CID 116637761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).