4-methyl-1-(2-methyl-3-sulfanylpropyl)azepan-4-ol

C11H23NOS — CID 107408973

IUPAC4-methyl-1-(2-methyl-3-sulfanylpropyl)azepan-4-ol
SMILESCC(CS)CN1CCCC(C)(O)CC1
InChIInChI=1S/C11H23NOS/c1-10(9-14)8-12-6-3-4-11(2,13)5-7-12/h10,13-14H,3-9H2,1-2H3
InChIKeyQFZMKGNVBJVECJ-UHFFFAOYSA-N
MW217.38 g/mol
LogP1.79
Rot. Bonds3

About 4-methyl-1-(2-methyl-3-sulfanylpropyl)azepan-4-ol

4-methyl-1-(2-methyl-3-sulfanylpropyl)azepan-4-ol (PubChem CID 107408973) has the molecular formula C11H23NOS and a molecular weight of 217.38 g/mol. Its IUPAC name is 4-methyl-1-(2-methyl-3-sulfanylpropyl)azepan-4-ol.

Molecular Properties

Compound Name4-methyl-1-(2-methyl-3-sulfanylpropyl)azepan-4-ol
PubChem CID107408973
Molecular FormulaC11H23NOS
Molecular Weight217.38 g/mol
Exact Mass217.15
IUPAC Name4-methyl-1-(2-methyl-3-sulfanylpropyl)azepan-4-ol
SMILESCC(CS)CN1CCCC(C)(O)CC1
InChIInChI=1S/C11H23NOS/c1-10(9-14)8-12-6-3-4-11(2,13)5-7-12/h10,13-14H,3-9H2,1-2H3
InChIKeyQFZMKGNVBJVECJ-UHFFFAOYSA-N
XLogP1.79
TPSA23.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1-(2-methylbutyl)azepan-4-ol
CID 107407764
4-methyl-1-[2-methyl-3-(propan-2-ylamino)propyl]azepan-4-ol
CID 107407664
3-(4-hydroxy-4-methylazepan-1-yl)-2-methylpropanoic acid
CID 107405121
1-(2-hydroxypropyl)-4-methylpiperidin-4-ol
CID 81103491
1-(2,2-diethoxyethyl)-4-methylazepan-4-ol
CID 107405290
4-methyl-1-[[1-(sulfanylmethyl)cyclopentyl]methyl]azepan-4-ol
CID 107408990
N-[1-(azepan-1-yl)propan-2-yl]-4-hydroxy-4-methylazepane-1-carboxamide
CID 122144357
1-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]-4-methylazepan-4-ol
CID 107407198
4-methyl-1-(2,2,2-trifluoroethyl)azepan-4-ol
CID 107407980
1-(2-hydroxybutyl)-4-methylpiperidin-4-ol
CID 80703400
1-(3-chloropropyl)-4-methylazepan-4-ol
CID 107407609
3-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylpropanamide
CID 81116171

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2-methyl-3-sulfanylpropyl)azepan-4-ol?
The IUPAC name of 4-methyl-1-(2-methyl-3-sulfanylpropyl)azepan-4-ol (CID 107408973) is 4-methyl-1-(2-methyl-3-sulfanylpropyl)azepan-4-ol.
What is the SMILES notation for 4-methyl-1-(2-methyl-3-sulfanylpropyl)azepan-4-ol?
The canonical SMILES for 4-methyl-1-(2-methyl-3-sulfanylpropyl)azepan-4-ol is CC(CS)CN1CCCC(C)(O)CC1.
What is the InChIKey of 4-methyl-1-(2-methyl-3-sulfanylpropyl)azepan-4-ol?
The InChIKey is QFZMKGNVBJVECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NOS/c1-10(9-14)8-12-6-3-4-11(2,13)5-7-12/h10,13-14H,3-9H2,1-2H3.
What are the key properties of 4-methyl-1-(2-methyl-3-sulfanylpropyl)azepan-4-ol?
4-methyl-1-(2-methyl-3-sulfanylpropyl)azepan-4-ol has a molecular weight of 217.38 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2-methyl-3-sulfanylpropyl)azepan-4-ol is sourced from PubChem (CID 107408973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).