4-methyl-1-(sulfanylmethyl)azepan-4-ol

C8H17NOS — CID 91611534

IUPAC4-methyl-1-(sulfanylmethyl)azepan-4-ol
SMILESCC1(O)CCCN(CS)CC1
InChIInChI=1S/C8H17NOS/c1-8(10)3-2-5-9(7-11)6-4-8/h10-11H,2-7H2,1H3
InChIKeyCATHHFOSMKLADR-UHFFFAOYSA-N
MW175.30 g/mol
LogP1.11
Rot. Bonds1

About 4-methyl-1-(sulfanylmethyl)azepan-4-ol

4-methyl-1-(sulfanylmethyl)azepan-4-ol (PubChem CID 91611534) has the molecular formula C8H17NOS and a molecular weight of 175.30 g/mol. Its IUPAC name is 4-methyl-1-(sulfanylmethyl)azepan-4-ol.

Molecular Properties

Compound Name4-methyl-1-(sulfanylmethyl)azepan-4-ol
PubChem CID91611534
Molecular FormulaC8H17NOS
Molecular Weight175.30 g/mol
Exact Mass175.10
IUPAC Name4-methyl-1-(sulfanylmethyl)azepan-4-ol
SMILESCC1(O)CCCN(CS)CC1
InChIInChI=1S/C8H17NOS/c1-8(10)3-2-5-9(7-11)6-4-8/h10-11H,2-7H2,1H3
InChIKeyCATHHFOSMKLADR-UHFFFAOYSA-N
XLogP1.11
TPSA23.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 51.11
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

1-(3-Fluoropropyl)-4-methylazepan-4-ol
CID 107408066
1-(2-Fluoroethyl)-4-methylazepan-4-ol
CID 107408296
1,4-Dimethylazepan-4-ol
CID 22967006
4-Methyl-1-(2-methylpropyl)azepan-4-ol
CID 59603507
1-Methyl-4-propan-2-ylazepan-4-ol
CID 65074919
4-Ethyl-1-methylazepan-4-ol
CID 65075231
4-Methyl-1-propan-2-ylazepan-4-ol
CID 65077624
4-Ethyl-1-propan-2-ylazepan-4-ol
CID 65077625
4-Methyl-1-propylazepan-4-ol
CID 65077714
1-Ethyl-4-methylazepan-4-ol
CID 65077755
1,4-Diethylazepan-4-ol
CID 65077756
4-Cyclopropyl-1-(sulfanylmethyl)azepan-4-ol
CID 90693463

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(sulfanylmethyl)azepan-4-ol?
The IUPAC name of 4-methyl-1-(sulfanylmethyl)azepan-4-ol (CID 91611534) is 4-methyl-1-(sulfanylmethyl)azepan-4-ol.
What is the SMILES notation for 4-methyl-1-(sulfanylmethyl)azepan-4-ol?
The canonical SMILES for 4-methyl-1-(sulfanylmethyl)azepan-4-ol is CC1(O)CCCN(CS)CC1.
What is the InChIKey of 4-methyl-1-(sulfanylmethyl)azepan-4-ol?
The InChIKey is CATHHFOSMKLADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NOS/c1-8(10)3-2-5-9(7-11)6-4-8/h10-11H,2-7H2,1H3.
What are the key properties of 4-methyl-1-(sulfanylmethyl)azepan-4-ol?
4-methyl-1-(sulfanylmethyl)azepan-4-ol has a molecular weight of 175.30 g/mol, XLogP of 1.11, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(sulfanylmethyl)azepan-4-ol is sourced from PubChem (CID 91611534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).