4-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-2,3,6,7-tetrahydro-1H-azepine

C11H17NS — CID 144525731

IUPAC4-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-2,3,6,7-tetrahydro-1H-azepine
SMILESC=C(S/C=C\C)C1=CCCNCC1
InChIInChI=1S/C11H17NS/c1-3-9-13-10(2)11-5-4-7-12-8-6-11/h3,5,9,12H,2,4,6-8H2,1H3/b9-3-
InChIKeyOVFUYEUIVDTPKW-OQFOIZHKSA-N
MW195.33 g/mol
LogP3.08
Rot. Bonds3

About 4-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-2,3,6,7-tetrahydro-1H-azepine

4-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-2,3,6,7-tetrahydro-1H-azepine (PubChem CID 144525731) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is 4-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-2,3,6,7-tetrahydro-1H-azepine.

Molecular Properties

Compound Name4-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-2,3,6,7-tetrahydro-1H-azepine
PubChem CID144525731
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC Name4-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-2,3,6,7-tetrahydro-1H-azepine
SMILESC=C(S/C=C\C)C1=CCCNCC1
InChIInChI=1S/C11H17NS/c1-3-9-13-10(2)11-5-4-7-12-8-6-11/h3,5,9,12H,2,4,6-8H2,1H3/b9-3-
InChIKeyOVFUYEUIVDTPKW-OQFOIZHKSA-N
XLogP3.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-2,3,6,7-tetrahydro-1H-azepine?
The IUPAC name of 4-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-2,3,6,7-tetrahydro-1H-azepine (CID 144525731) is 4-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-2,3,6,7-tetrahydro-1H-azepine.
What is the SMILES notation for 4-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-2,3,6,7-tetrahydro-1H-azepine?
The canonical SMILES for 4-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-2,3,6,7-tetrahydro-1H-azepine is C=C(S/C=C\C)C1=CCCNCC1.
What is the InChIKey of 4-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-2,3,6,7-tetrahydro-1H-azepine?
The InChIKey is OVFUYEUIVDTPKW-OQFOIZHKSA-N. The full InChI is InChI=1S/C11H17NS/c1-3-9-13-10(2)11-5-4-7-12-8-6-11/h3,5,9,12H,2,4,6-8H2,1H3/b9-3-.
What are the key properties of 4-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-2,3,6,7-tetrahydro-1H-azepine?
4-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-2,3,6,7-tetrahydro-1H-azepine has a molecular weight of 195.33 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-2,3,6,7-tetrahydro-1H-azepine is sourced from PubChem (CID 144525731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).