(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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Related Compounds

CID 88561441
CID 88561441
CID 89293783
CID 89293783
CID 90244235
CID 90244235
CID 123352641
CID 123352641
CID 126604338
CID 126604338
CID 126604347
CID 126604347
CID 129084258
CID 129084258
CID 141799493
CID 141799493
CID 141953486
CID 141953486
CID 141953487
CID 141953487
CID 141953489
CID 141953489
CID 143138220
CID 143138220

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).