[1-(5-sulfanylpentyl)azepan-2-yl]methanol

C12H25NOS — CID 116640612

IUPAC[1-(5-sulfanylpentyl)azepan-2-yl]methanol
SMILESOCC1CCCCCN1CCCCCS
InChIInChI=1S/C12H25NOS/c14-11-12-7-3-1-4-8-13(12)9-5-2-6-10-15/h12,14-15H,1-11H2
InChIKeyVAQRSOUIWBZZCQ-UHFFFAOYSA-N
MW231.40 g/mol
LogP2.32
Rot. Bonds6

About [1-(5-sulfanylpentyl)azepan-2-yl]methanol

[1-(5-sulfanylpentyl)azepan-2-yl]methanol (PubChem CID 116640612) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is [1-(5-sulfanylpentyl)azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-(5-sulfanylpentyl)azepan-2-yl]methanol
PubChem CID116640612
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC Name[1-(5-sulfanylpentyl)azepan-2-yl]methanol
SMILESOCC1CCCCCN1CCCCCS
InChIInChI=1S/C12H25NOS/c14-11-12-7-3-1-4-8-13(12)9-5-2-6-10-15/h12,14-15H,1-11H2
InChIKeyVAQRSOUIWBZZCQ-UHFFFAOYSA-N
XLogP2.32
TPSA23.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[1-[5-[2-(hydroxymethyl)pyrrolidin-1-yl]pentyl]pyrrolidin-2-yl]methanol
CID 111448331
3-[2-(hydroxymethyl)piperidin-1-yl]propan-1-ol;hydrobromide
CID 21144774
6-(2-propylpiperidin-1-yl)hexane-1-thiol
CID 83057539
[1-(4-methoxybutyl)azepan-2-yl]methanol
CID 116637260
[1-(3-chloropropyl)piperidin-2-yl]methanol
CID 61407786
(1-dodecylpyrrolidin-2-yl)methanol
CID 63468146
[(2R)-1-heptylpyrrolidin-2-yl]methanol
CID 64982587
[(2S)-1-decylpyrrolidin-2-yl]methanol
CID 79003239
[1-(3-methylsulfanylpropyl)azepan-2-yl]methanol
CID 116637761
[1-(2-cyclohexylethyl)azepan-2-yl]methanol
CID 114192428
[1-(3-methylsulfanylpropyl)piperidin-2-yl]methanol
CID 115665425
7-[2-(hydroxymethyl)pyrrolidin-1-yl]heptanoic acid
CID 174218566

Frequently Asked Questions

What is the IUPAC name of [1-(5-sulfanylpentyl)azepan-2-yl]methanol?
The IUPAC name of [1-(5-sulfanylpentyl)azepan-2-yl]methanol (CID 116640612) is [1-(5-sulfanylpentyl)azepan-2-yl]methanol.
What is the SMILES notation for [1-(5-sulfanylpentyl)azepan-2-yl]methanol?
The canonical SMILES for [1-(5-sulfanylpentyl)azepan-2-yl]methanol is OCC1CCCCCN1CCCCCS.
What is the InChIKey of [1-(5-sulfanylpentyl)azepan-2-yl]methanol?
The InChIKey is VAQRSOUIWBZZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c14-11-12-7-3-1-4-8-13(12)9-5-2-6-10-15/h12,14-15H,1-11H2.
What are the key properties of [1-(5-sulfanylpentyl)azepan-2-yl]methanol?
[1-(5-sulfanylpentyl)azepan-2-yl]methanol has a molecular weight of 231.40 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-sulfanylpentyl)azepan-2-yl]methanol is sourced from PubChem (CID 116640612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).