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

C13H21NS — CID 129084258

IUPAC5-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]-2,3,4,7-tetrahydro-1H-azepine
SMILESC/C=C\SC(C1=CCNCCC1)=C(C)C
InChIInChI=1S/C13H21NS/c1-4-10-15-13(11(2)3)12-6-5-8-14-9-7-12/h4,7,10,14H,5-6,8-9H2,1-3H3/b10-4-
InChIKeyQHIPESQTMCTJDT-WMZJFQQLSA-N
MW223.38 g/mol
LogP3.86
Rot. Bonds3

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

5-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]-2,3,4,7-tetrahydro-1H-azepine (PubChem CID 129084258) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is 5-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]-2,3,4,7-tetrahydro-1H-azepine.

Molecular Properties

Compound Name5-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]-2,3,4,7-tetrahydro-1H-azepine
PubChem CID129084258
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name5-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]-2,3,4,7-tetrahydro-1H-azepine
SMILESC/C=C\SC(C1=CCNCCC1)=C(C)C
InChIInChI=1S/C13H21NS/c1-4-10-15-13(11(2)3)12-6-5-8-14-9-7-12/h4,7,10,14H,5-6,8-9H2,1-3H3/b10-4-
InChIKeyQHIPESQTMCTJDT-WMZJFQQLSA-N
XLogP3.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]-2,3,4,7-tetrahydro-1H-azepine?
The IUPAC name of 5-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]-2,3,4,7-tetrahydro-1H-azepine (CID 129084258) is 5-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]-2,3,4,7-tetrahydro-1H-azepine.
What is the SMILES notation for 5-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]-2,3,4,7-tetrahydro-1H-azepine?
The canonical SMILES for 5-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]-2,3,4,7-tetrahydro-1H-azepine is C/C=C\SC(C1=CCNCCC1)=C(C)C.
What is the InChIKey of 5-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]-2,3,4,7-tetrahydro-1H-azepine?
The InChIKey is QHIPESQTMCTJDT-WMZJFQQLSA-N. The full InChI is InChI=1S/C13H21NS/c1-4-10-15-13(11(2)3)12-6-5-8-14-9-7-12/h4,7,10,14H,5-6,8-9H2,1-3H3/b10-4-.
What are the key properties of 5-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]-2,3,4,7-tetrahydro-1H-azepine?
5-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]-2,3,4,7-tetrahydro-1H-azepine has a molecular weight of 223.38 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]-2,3,4,7-tetrahydro-1H-azepine is sourced from PubChem (CID 129084258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).