(2,3-dimethylcyclohepta-1,4,6-trien-1-yl)-hydroxy-oxo-sulfanylidene-λ6-sulfane

C9H12O2S2 — CID 123330518

IUPAC(2,3-dimethylcyclohepta-1,4,6-trien-1-yl)-hydroxy-oxo-sulfanylidene-λ6-sulfane
SMILESCC1=C(S(=O)(O)=S)C=CC=CC1C
InChIInChI=1S/C9H12O2S2/c1-7-5-3-4-6-9(8(7)2)13(10,11)12/h3-7H,1-2H3,(H,10,11,12)
InChIKeyWETUALFQEPUIMV-UHFFFAOYSA-N
MW216.33 g/mol
LogP2.24
Rot. Bonds1

About (2,3-dimethylcyclohepta-1,4,6-trien-1-yl)-hydroxy-oxo-sulfanylidene-λ6-sulfane

(2,3-dimethylcyclohepta-1,4,6-trien-1-yl)-hydroxy-oxo-sulfanylidene-λ6-sulfane (PubChem CID 123330518) has the molecular formula C9H12O2S2 and a molecular weight of 216.33 g/mol. Its IUPAC name is (2,3-dimethylcyclohepta-1,4,6-trien-1-yl)-hydroxy-oxo-sulfanylidene-λ6-sulfane.

Molecular Properties

Compound Name(2,3-dimethylcyclohepta-1,4,6-trien-1-yl)-hydroxy-oxo-sulfanylidene-λ6-sulfane
PubChem CID123330518
Molecular FormulaC9H12O2S2
Molecular Weight216.33 g/mol
Exact Mass216.03
IUPAC Name(2,3-dimethylcyclohepta-1,4,6-trien-1-yl)-hydroxy-oxo-sulfanylidene-λ6-sulfane
SMILESCC1=C(S(=O)(O)=S)C=CC=CC1C
InChIInChI=1S/C9H12O2S2/c1-7-5-3-4-6-9(8(7)2)13(10,11)12/h3-7H,1-2H3,(H,10,11,12)
InChIKeyWETUALFQEPUIMV-UHFFFAOYSA-N
XLogP2.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-dimethyl-3-sulfanylidenecyclohexa-1,5-diene-1-sulfonyl chloride
CID 87397004
(1E,3Z,6Z,8Z)-4,5-dimethylcyclodeca-1,3,6,8-tetraene-1-sulfonic acid;ethane
CID 143028089
6-oxocyclohexa-2,4-diene-1-sulfonic acid;trihydrate
CID 141191996
5-ethylidene-6-methylcyclohexa-1,3-diene
CID 123649762
1,2,5-trimethylcyclopenta-1,3-diene;zirconium
CID 174480219
5-ethylidene-6-prop-2-enylcyclohexa-1,3-diene;sulfuric acid
CID 175271309
5-diazo-6-methylcyclohexa-1,3-diene;pentan-3-one
CID 174721318
2-methoxycarbonyl-7-methylcyclohepta-1,3,5-triene-1-carboxylic acid
CID 91197668
cyclohexa-3,5-diene-1,2-disulfonic acid
CID 87555090
3-methylcyclohepta-1,4,6-trien-1-ol
CID 18714791
sulfurothioic O-acid;toluene
CID 174461013
3,5-dimethyl-6-methylidenecyclohexa-1,3-diene-1-sulfonic acid
CID 163879364

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylcyclohepta-1,4,6-trien-1-yl)-hydroxy-oxo-sulfanylidene-λ6-sulfane?
The IUPAC name of (2,3-dimethylcyclohepta-1,4,6-trien-1-yl)-hydroxy-oxo-sulfanylidene-λ6-sulfane (CID 123330518) is (2,3-dimethylcyclohepta-1,4,6-trien-1-yl)-hydroxy-oxo-sulfanylidene-λ6-sulfane.
What is the SMILES notation for (2,3-dimethylcyclohepta-1,4,6-trien-1-yl)-hydroxy-oxo-sulfanylidene-λ6-sulfane?
The canonical SMILES for (2,3-dimethylcyclohepta-1,4,6-trien-1-yl)-hydroxy-oxo-sulfanylidene-λ6-sulfane is CC1=C(S(=O)(O)=S)C=CC=CC1C.
What is the InChIKey of (2,3-dimethylcyclohepta-1,4,6-trien-1-yl)-hydroxy-oxo-sulfanylidene-λ6-sulfane?
The InChIKey is WETUALFQEPUIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S2/c1-7-5-3-4-6-9(8(7)2)13(10,11)12/h3-7H,1-2H3,(H,10,11,12).
What are the key properties of (2,3-dimethylcyclohepta-1,4,6-trien-1-yl)-hydroxy-oxo-sulfanylidene-λ6-sulfane?
(2,3-dimethylcyclohepta-1,4,6-trien-1-yl)-hydroxy-oxo-sulfanylidene-λ6-sulfane has a molecular weight of 216.33 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylcyclohepta-1,4,6-trien-1-yl)-hydroxy-oxo-sulfanylidene-λ6-sulfane is sourced from PubChem (CID 123330518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).