1-ethylazepane-4-thiol

C8H17NS — CID 65076350

IUPAC1-ethylazepane-4-thiol
SMILESCCN1CCCC(S)CC1
InChIInChI=1S/C8H17NS/c1-2-9-6-3-4-8(10)5-7-9/h8,10H,2-7H2,1H3
InChIKeyWYBZUCCNARONSE-UHFFFAOYSA-N
MW159.30 g/mol
LogP1.79
Rot. Bonds1

About 1-ethylazepane-4-thiol

1-ethylazepane-4-thiol (PubChem CID 65076350) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is 1-ethylazepane-4-thiol.

Molecular Properties

Compound Name1-ethylazepane-4-thiol
PubChem CID65076350
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC Name1-ethylazepane-4-thiol
SMILESCCN1CCCC(S)CC1
InChIInChI=1S/C8H17NS/c1-2-9-6-3-4-8(10)5-7-9/h8,10H,2-7H2,1H3
InChIKeyWYBZUCCNARONSE-UHFFFAOYSA-N
XLogP1.79
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethylazepane-4-thiol?
The IUPAC name of 1-ethylazepane-4-thiol (CID 65076350) is 1-ethylazepane-4-thiol.
What is the SMILES notation for 1-ethylazepane-4-thiol?
The canonical SMILES for 1-ethylazepane-4-thiol is CCN1CCCC(S)CC1.
What is the InChIKey of 1-ethylazepane-4-thiol?
The InChIKey is WYBZUCCNARONSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS/c1-2-9-6-3-4-8(10)5-7-9/h8,10H,2-7H2,1H3.
What are the key properties of 1-ethylazepane-4-thiol?
1-ethylazepane-4-thiol has a molecular weight of 159.30 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylazepane-4-thiol is sourced from PubChem (CID 65076350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).