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

C10H15NS — CID 126604336

IUPAC(6Z,7E)-6-ethylidene-7-prop-2-enylidene-1,4-thiazepane
SMILESC=C/C=C1/SCCNC/C1=C/C
InChIInChI=1S/C10H15NS/c1-3-5-10-9(4-2)8-11-6-7-12-10/h3-5,11H,1,6-8H2,2H3/b9-4-,10-5+
InChIKeyJGPUUHNQJAPKLZ-DHPVUTNOSA-N
MW181.30 g/mol
LogP2.34
Rot. Bonds1

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

(6Z,7E)-6-ethylidene-7-prop-2-enylidene-1,4-thiazepane (PubChem CID 126604336) has the molecular formula C10H15NS and a molecular weight of 181.30 g/mol. Its IUPAC name is (6Z,7E)-6-ethylidene-7-prop-2-enylidene-1,4-thiazepane.

Molecular Properties

Compound Name(6Z,7E)-6-ethylidene-7-prop-2-enylidene-1,4-thiazepane
PubChem CID126604336
Molecular FormulaC10H15NS
Molecular Weight181.30 g/mol
Exact Mass181.09
IUPAC Name(6Z,7E)-6-ethylidene-7-prop-2-enylidene-1,4-thiazepane
SMILESC=C/C=C1/SCCNC/C1=C/C
InChIInChI=1S/C10H15NS/c1-3-5-10-9(4-2)8-11-6-7-12-10/h3-5,11H,1,6-8H2,2H3/b9-4-,10-5+
InChIKeyJGPUUHNQJAPKLZ-DHPVUTNOSA-N
XLogP2.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.30
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6Z,7E)-6-ethylidene-7-prop-2-enylidene-1,4-thiazepane?
The IUPAC name of (6Z,7E)-6-ethylidene-7-prop-2-enylidene-1,4-thiazepane (CID 126604336) is (6Z,7E)-6-ethylidene-7-prop-2-enylidene-1,4-thiazepane.
What is the SMILES notation for (6Z,7E)-6-ethylidene-7-prop-2-enylidene-1,4-thiazepane?
The canonical SMILES for (6Z,7E)-6-ethylidene-7-prop-2-enylidene-1,4-thiazepane is C=C/C=C1/SCCNC/C1=C/C.
What is the InChIKey of (6Z,7E)-6-ethylidene-7-prop-2-enylidene-1,4-thiazepane?
The InChIKey is JGPUUHNQJAPKLZ-DHPVUTNOSA-N. The full InChI is InChI=1S/C10H15NS/c1-3-5-10-9(4-2)8-11-6-7-12-10/h3-5,11H,1,6-8H2,2H3/b9-4-,10-5+.
What are the key properties of (6Z,7E)-6-ethylidene-7-prop-2-enylidene-1,4-thiazepane?
(6Z,7E)-6-ethylidene-7-prop-2-enylidene-1,4-thiazepane has a molecular weight of 181.30 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,7E)-6-ethylidene-7-prop-2-enylidene-1,4-thiazepane is sourced from PubChem (CID 126604336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).