(6Z,7E)-6,7-di(ethylidene)-1,4-thiazepane

C9H15NS — CID 126604338

IUPAC(6Z,7E)-6,7-di(ethylidene)-1,4-thiazepane
SMILESC/C=C1/CNCCS/C1=C/C
InChIInChI=1S/C9H15NS/c1-3-8-7-10-5-6-11-9(8)4-2/h3-4,10H,5-7H2,1-2H3/b8-3-,9-4+
InChIKeyYDGUISCSUYLAKO-SNXNNQDSSA-N
MW169.29 g/mol
LogP2.17
Rot. Bonds

About (6Z,7E)-6,7-di(ethylidene)-1,4-thiazepane

(6Z,7E)-6,7-di(ethylidene)-1,4-thiazepane (PubChem CID 126604338) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is (6Z,7E)-6,7-di(ethylidene)-1,4-thiazepane.

Molecular Properties

Compound Name(6Z,7E)-6,7-di(ethylidene)-1,4-thiazepane
PubChem CID126604338
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name(6Z,7E)-6,7-di(ethylidene)-1,4-thiazepane
SMILESC/C=C1/CNCCS/C1=C/C
InChIInChI=1S/C9H15NS/c1-3-8-7-10-5-6-11-9(8)4-2/h3-4,10H,5-7H2,1-2H3/b8-3-,9-4+
InChIKeyYDGUISCSUYLAKO-SNXNNQDSSA-N
XLogP2.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 52.17
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-di(ethylidene)-1,4-thiazepane?
The IUPAC name of (6Z,7E)-6,7-di(ethylidene)-1,4-thiazepane (CID 126604338) is (6Z,7E)-6,7-di(ethylidene)-1,4-thiazepane.
What is the SMILES notation for (6Z,7E)-6,7-di(ethylidene)-1,4-thiazepane?
The canonical SMILES for (6Z,7E)-6,7-di(ethylidene)-1,4-thiazepane is C/C=C1/CNCCS/C1=C/C.
What is the InChIKey of (6Z,7E)-6,7-di(ethylidene)-1,4-thiazepane?
The InChIKey is YDGUISCSUYLAKO-SNXNNQDSSA-N. The full InChI is InChI=1S/C9H15NS/c1-3-8-7-10-5-6-11-9(8)4-2/h3-4,10H,5-7H2,1-2H3/b8-3-,9-4+.
What are the key properties of (6Z,7E)-6,7-di(ethylidene)-1,4-thiazepane?
(6Z,7E)-6,7-di(ethylidene)-1,4-thiazepane has a molecular weight of 169.29 g/mol, XLogP of 2.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,7E)-6,7-di(ethylidene)-1,4-thiazepane is sourced from PubChem (CID 126604338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).