2-cyclohepta-1,3,5-trien-1-yl-1,3-dithiane

C11H14S2 — CID 13070101

IUPAC2-cyclohepta-1,3,5-trien-1-yl-1,3-dithiane
SMILESC1=CC=C(C2SCCCS2)CC=C1
InChIInChI=1S/C11H14S2/c1-2-4-7-10(6-3-1)11-12-8-5-9-13-11/h1-4,6,11H,5,7-9H2
InChIKeyOUSMRODKOFYRLF-UHFFFAOYSA-N
MW210.37 g/mol
LogP3.63
Rot. Bonds1

About 2-cyclohepta-1,3,5-trien-1-yl-1,3-dithiane

2-cyclohepta-1,3,5-trien-1-yl-1,3-dithiane (PubChem CID 13070101) has the molecular formula C11H14S2 and a molecular weight of 210.37 g/mol. Its IUPAC name is 2-cyclohepta-1,3,5-trien-1-yl-1,3-dithiane.

Molecular Properties

Compound Name2-cyclohepta-1,3,5-trien-1-yl-1,3-dithiane
PubChem CID13070101
Molecular FormulaC11H14S2
Molecular Weight210.37 g/mol
Exact Mass210.05
IUPAC Name2-cyclohepta-1,3,5-trien-1-yl-1,3-dithiane
SMILESC1=CC=C(C2SCCCS2)CC=C1
InChIInChI=1S/C11H14S2/c1-2-4-7-10(6-3-1)11-12-8-5-9-13-11/h1-4,6,11H,5,7-9H2
InChIKeyOUSMRODKOFYRLF-UHFFFAOYSA-N
XLogP3.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.37
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-Methylpent-3-enyl)-1,3-dithiane
CID 15059664
2-Cyclopenta-2,4-dien-1-ylidene-1,3-dithiepane
CID 86116213
4-(Cyclopenta-2,4-dien-1-ylidene)thiane
CID 12926918
Benzocycloheptathiophene
CID 87987742
3,4a-dihydro-2H-cyclohepta[b][1,4]dithiine
CID 12416148
3,6-Dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran
CID 12669527
2-(Cyclohepta-2,4,6-trien-1-ylidene)-1,3-dithiane
CID 13012010
2-(Cyclohepta-2,4,6-trien-1-yl)-1,3-dithiane
CID 13012012
2-(Cyclohepta-1,3,6-trien-1-yl)-1,3-dithiane
CID 13012013
4a,7-Dihydrobenzo[c][1,5]benzodithiocine
CID 90921207
4-ethenyl-3,6-dihydro-2H-thiopyran
CID 101563836
5,6-Benz-1,3-dithiepin
CID 129879132

Frequently Asked Questions

What is the IUPAC name of 2-cyclohepta-1,3,5-trien-1-yl-1,3-dithiane?
The IUPAC name of 2-cyclohepta-1,3,5-trien-1-yl-1,3-dithiane (CID 13070101) is 2-cyclohepta-1,3,5-trien-1-yl-1,3-dithiane.
What is the SMILES notation for 2-cyclohepta-1,3,5-trien-1-yl-1,3-dithiane?
The canonical SMILES for 2-cyclohepta-1,3,5-trien-1-yl-1,3-dithiane is C1=CC=C(C2SCCCS2)CC=C1.
What is the InChIKey of 2-cyclohepta-1,3,5-trien-1-yl-1,3-dithiane?
The InChIKey is OUSMRODKOFYRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14S2/c1-2-4-7-10(6-3-1)11-12-8-5-9-13-11/h1-4,6,11H,5,7-9H2.
What are the key properties of 2-cyclohepta-1,3,5-trien-1-yl-1,3-dithiane?
2-cyclohepta-1,3,5-trien-1-yl-1,3-dithiane has a molecular weight of 210.37 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohepta-1,3,5-trien-1-yl-1,3-dithiane is sourced from PubChem (CID 13070101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).