5-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-2,3,4,7-tetrahydro-1H-azepine

C11H17NS — CID 144525730

IUPAC5-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-2,3,4,7-tetrahydro-1H-azepine
SMILESC=C(S/C=C\C)C1=CCNCCC1
InChIInChI=1S/C11H17NS/c1-3-9-13-10(2)11-5-4-7-12-8-6-11/h3,6,9,12H,2,4-5,7-8H2,1H3/b9-3-
InChIKeyDACSFRKHLZMBET-OQFOIZHKSA-N
MW195.33 g/mol
LogP3.08
Rot. Bonds3

About 5-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-2,3,4,7-tetrahydro-1H-azepine

5-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-2,3,4,7-tetrahydro-1H-azepine (PubChem CID 144525730) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is 5-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-2,3,4,7-tetrahydro-1H-azepine.

Molecular Properties

Compound Name5-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-2,3,4,7-tetrahydro-1H-azepine
PubChem CID144525730
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC Name5-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-2,3,4,7-tetrahydro-1H-azepine
SMILESC=C(S/C=C\C)C1=CCNCCC1
InChIInChI=1S/C11H17NS/c1-3-9-13-10(2)11-5-4-7-12-8-6-11/h3,6,9,12H,2,4-5,7-8H2,1H3/b9-3-
InChIKeyDACSFRKHLZMBET-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 5-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-2,3,4,7-tetrahydro-1H-azepine?
The IUPAC name of 5-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-2,3,4,7-tetrahydro-1H-azepine (CID 144525730) is 5-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-2,3,4,7-tetrahydro-1H-azepine.
What is the SMILES notation for 5-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-2,3,4,7-tetrahydro-1H-azepine?
The canonical SMILES for 5-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-2,3,4,7-tetrahydro-1H-azepine is C=C(S/C=C\C)C1=CCNCCC1.
What is the InChIKey of 5-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-2,3,4,7-tetrahydro-1H-azepine?
The InChIKey is DACSFRKHLZMBET-OQFOIZHKSA-N. The full InChI is InChI=1S/C11H17NS/c1-3-9-13-10(2)11-5-4-7-12-8-6-11/h3,6,9,12H,2,4-5,7-8H2,1H3/b9-3-.
What are the key properties of 5-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-2,3,4,7-tetrahydro-1H-azepine?
5-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-2,3,4,7-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 5-[1-[(Z)-prop-1-enyl]sulfanylethenyl]-2,3,4,7-tetrahydro-1H-azepine is sourced from PubChem (CID 144525730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).