3-(azepan-1-yl)propane-1-thiol

C9H19NS — CID 23362383

IUPAC3-(azepan-1-yl)propane-1-thiol
SMILESSCCCN1CCCCCC1
InChIInChI=1S/C9H19NS/c11-9-5-8-10-6-3-1-2-4-7-10/h11H,1-9H2
InChIKeyAGABTTCKABPDRJ-UHFFFAOYSA-N
MW173.32 g/mol
LogP2.18
Rot. Bonds3

About 3-(azepan-1-yl)propane-1-thiol

3-(azepan-1-yl)propane-1-thiol (PubChem CID 23362383) has the molecular formula C9H19NS and a molecular weight of 173.32 g/mol. Its IUPAC name is 3-(azepan-1-yl)propane-1-thiol.

Molecular Properties

Compound Name3-(azepan-1-yl)propane-1-thiol
PubChem CID23362383
Molecular FormulaC9H19NS
Molecular Weight173.32 g/mol
Exact Mass173.12
IUPAC Name3-(azepan-1-yl)propane-1-thiol
SMILESSCCCN1CCCCCC1
InChIInChI=1S/C9H19NS/c11-9-5-8-10-6-3-1-2-4-7-10/h11H,1-9H2
InChIKeyAGABTTCKABPDRJ-UHFFFAOYSA-N
XLogP2.18
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.32
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,5,3-Dithioazepane
CID 87064095
2-(Dihexylamino)ethane-1-thiol
CID 4083636
6-(Dimethylamino)hexane-1-thiol
CID 12947130
5-[Butyl(ethyl)amino]pentane-1-thiol
CID 17766538
6-(Diethylamino)hexane-1-thiol
CID 17766668
5-(Dipropylamino)pentane-1-thiol
CID 17766674
6-(Dibutylamino)hexane-1-thiol
CID 17766679
6-(Dipropylamino)hexane-1-thiol
CID 17766687
6-[Butyl(ethyl)amino]hexane-1-thiol
CID 17766747
5-(Dibutylamino)pentane-1-thiol
CID 17766772
2-(Dipentylamino)ethanethiol
CID 22162393
4-[Butyl(pentyl)amino]butane-1-thiol
CID 23362351

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)propane-1-thiol?
The IUPAC name of 3-(azepan-1-yl)propane-1-thiol (CID 23362383) is 3-(azepan-1-yl)propane-1-thiol.
What is the SMILES notation for 3-(azepan-1-yl)propane-1-thiol?
The canonical SMILES for 3-(azepan-1-yl)propane-1-thiol is SCCCN1CCCCCC1.
What is the InChIKey of 3-(azepan-1-yl)propane-1-thiol?
The InChIKey is AGABTTCKABPDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NS/c11-9-5-8-10-6-3-1-2-4-7-10/h11H,1-9H2.
What are the key properties of 3-(azepan-1-yl)propane-1-thiol?
3-(azepan-1-yl)propane-1-thiol has a molecular weight of 173.32 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)propane-1-thiol is sourced from PubChem (CID 23362383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).