3-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethylsulfanyl]propan-1-ol

C11H22N2OS — CID 106310324

IUPAC3-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethylsulfanyl]propan-1-ol
SMILESOCCCSCCNC1=NCCCCC1
InChIInChI=1S/C11H22N2OS/c14-8-4-9-15-10-7-13-11-5-2-1-3-6-12-11/h14H,1-10H2,(H,12,13)
InChIKeySKKFKAHMXNWGQO-UHFFFAOYSA-N
MW230.38 g/mol
LogP1.66
Rot. Bonds6

About 3-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethylsulfanyl]propan-1-ol

3-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethylsulfanyl]propan-1-ol (PubChem CID 106310324) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is 3-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethylsulfanyl]propan-1-ol
PubChem CID106310324
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC Name3-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethylsulfanyl]propan-1-ol
SMILESOCCCSCCNC1=NCCCCC1
InChIInChI=1S/C11H22N2OS/c14-8-4-9-15-10-7-13-11-5-2-1-3-6-12-11/h14H,1-10H2,(H,12,13)
InChIKeySKKFKAHMXNWGQO-UHFFFAOYSA-N
XLogP1.66
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethylsulfanyl]propan-1-ol (CID 106310324) is 3-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethylsulfanyl]propan-1-ol is OCCCSCCNC1=NCCCCC1.
What is the InChIKey of 3-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethylsulfanyl]propan-1-ol?
The InChIKey is SKKFKAHMXNWGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS/c14-8-4-9-15-10-7-13-11-5-2-1-3-6-12-11/h14H,1-10H2,(H,12,13).
What are the key properties of 3-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethylsulfanyl]propan-1-ol?
3-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethylsulfanyl]propan-1-ol has a molecular weight of 230.38 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 106310324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).