(6Z,7E)-6,7-bis(prop-2-enylidene)-1,4-thiazepane

C11H15NS — CID 126604347

IUPAC(6Z,7E)-6,7-bis(prop-2-enylidene)-1,4-thiazepane
SMILESC=C/C=C1/CNCCS/C1=C/C=C
InChIInChI=1S/C11H15NS/c1-3-5-10-9-12-7-8-13-11(10)6-4-2/h3-6,12H,1-2,7-9H2/b10-5-,11-6+
InChIKeyKKLWJPVYBLOHRG-JZKFVHIFSA-N
MW193.31 g/mol
LogP2.51
Rot. Bonds2

About (6Z,7E)-6,7-bis(prop-2-enylidene)-1,4-thiazepane

(6Z,7E)-6,7-bis(prop-2-enylidene)-1,4-thiazepane (PubChem CID 126604347) has the molecular formula C11H15NS and a molecular weight of 193.31 g/mol. Its IUPAC name is (6Z,7E)-6,7-bis(prop-2-enylidene)-1,4-thiazepane.

Molecular Properties

Compound Name(6Z,7E)-6,7-bis(prop-2-enylidene)-1,4-thiazepane
PubChem CID126604347
Molecular FormulaC11H15NS
Molecular Weight193.31 g/mol
Exact Mass193.09
IUPAC Name(6Z,7E)-6,7-bis(prop-2-enylidene)-1,4-thiazepane
SMILESC=C/C=C1/CNCCS/C1=C/C=C
InChIInChI=1S/C11H15NS/c1-3-5-10-9-12-7-8-13-11(10)6-4-2/h3-6,12H,1-2,7-9H2/b10-5-,11-6+
InChIKeyKKLWJPVYBLOHRG-JZKFVHIFSA-N
XLogP2.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6Z,7E)-6,7-bis(prop-2-enylidene)-1,4-thiazepane?
The IUPAC name of (6Z,7E)-6,7-bis(prop-2-enylidene)-1,4-thiazepane (CID 126604347) is (6Z,7E)-6,7-bis(prop-2-enylidene)-1,4-thiazepane.
What is the SMILES notation for (6Z,7E)-6,7-bis(prop-2-enylidene)-1,4-thiazepane?
The canonical SMILES for (6Z,7E)-6,7-bis(prop-2-enylidene)-1,4-thiazepane is C=C/C=C1/CNCCS/C1=C/C=C.
What is the InChIKey of (6Z,7E)-6,7-bis(prop-2-enylidene)-1,4-thiazepane?
The InChIKey is KKLWJPVYBLOHRG-JZKFVHIFSA-N. The full InChI is InChI=1S/C11H15NS/c1-3-5-10-9-12-7-8-13-11(10)6-4-2/h3-6,12H,1-2,7-9H2/b10-5-,11-6+.
What are the key properties of (6Z,7E)-6,7-bis(prop-2-enylidene)-1,4-thiazepane?
(6Z,7E)-6,7-bis(prop-2-enylidene)-1,4-thiazepane has a molecular weight of 193.31 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,7E)-6,7-bis(prop-2-enylidene)-1,4-thiazepane is sourced from PubChem (CID 126604347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).