2-cyclohepta-2,4,6-trien-1-ylidene-1,3-dithiolane

C10H10S2 — CID 13070097

IUPAC2-cyclohepta-2,4,6-trien-1-ylidene-1,3-dithiolane
SMILESC1=CC=CC(=C2SCCS2)C=C1
InChIInChI=1S/C10H10S2/c1-2-4-6-9(5-3-1)10-11-7-8-12-10/h1-6H,7-8H2
InChIKeyNCDAUZRFTQRPRX-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.36
Rot. Bonds

About 2-cyclohepta-2,4,6-trien-1-ylidene-1,3-dithiolane

2-cyclohepta-2,4,6-trien-1-ylidene-1,3-dithiolane (PubChem CID 13070097) has the molecular formula C10H10S2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 2-cyclohepta-2,4,6-trien-1-ylidene-1,3-dithiolane.

Molecular Properties

Compound Name2-cyclohepta-2,4,6-trien-1-ylidene-1,3-dithiolane
PubChem CID13070097
Molecular FormulaC10H10S2
Molecular Weight194.32 g/mol
Exact Mass194.02
IUPAC Name2-cyclohepta-2,4,6-trien-1-ylidene-1,3-dithiolane
SMILESC1=CC=CC(=C2SCCS2)C=C1
InChIInChI=1S/C10H10S2/c1-2-4-6-9(5-3-1)10-11-7-8-12-10/h1-6H,7-8H2
InChIKeyNCDAUZRFTQRPRX-UHFFFAOYSA-N
XLogP3.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohepta-2,4,6-trien-1-ylidene-1,3-dithiolane?
The IUPAC name of 2-cyclohepta-2,4,6-trien-1-ylidene-1,3-dithiolane (CID 13070097) is 2-cyclohepta-2,4,6-trien-1-ylidene-1,3-dithiolane.
What is the SMILES notation for 2-cyclohepta-2,4,6-trien-1-ylidene-1,3-dithiolane?
The canonical SMILES for 2-cyclohepta-2,4,6-trien-1-ylidene-1,3-dithiolane is C1=CC=CC(=C2SCCS2)C=C1.
What is the InChIKey of 2-cyclohepta-2,4,6-trien-1-ylidene-1,3-dithiolane?
The InChIKey is NCDAUZRFTQRPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10S2/c1-2-4-6-9(5-3-1)10-11-7-8-12-10/h1-6H,7-8H2.
What are the key properties of 2-cyclohepta-2,4,6-trien-1-ylidene-1,3-dithiolane?
2-cyclohepta-2,4,6-trien-1-ylidene-1,3-dithiolane has a molecular weight of 194.32 g/mol, XLogP of 3.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohepta-2,4,6-trien-1-ylidene-1,3-dithiolane is sourced from PubChem (CID 13070097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).