(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)methanesulfinic acid

C10H14O2S — CID 123541788

IUPAC(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)methanesulfinic acid
SMILESCC1(C)C=CC=C(CS(=O)O)C=C1
InChIInChI=1S/C10H14O2S/c1-10(2)6-3-4-9(5-7-10)8-13(11)12/h3-7H,8H2,1-2H3,(H,11,12)
InChIKeyXCGWFAWEEPFJLH-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.29
Rot. Bonds2

About (5,5-dimethylcyclohepta-1,3,6-trien-1-yl)methanesulfinic acid

(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)methanesulfinic acid (PubChem CID 123541788) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is (5,5-dimethylcyclohepta-1,3,6-trien-1-yl)methanesulfinic acid.

Molecular Properties

Compound Name(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)methanesulfinic acid
PubChem CID123541788
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Name(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)methanesulfinic acid
SMILESCC1(C)C=CC=C(CS(=O)O)C=C1
InChIInChI=1S/C10H14O2S/c1-10(2)6-3-4-9(5-7-10)8-13(11)12/h3-7H,8H2,1-2H3,(H,11,12)
InChIKeyXCGWFAWEEPFJLH-UHFFFAOYSA-N
XLogP2.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-N-ethyl-N-methylethanamine
CID 142096993
2-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1-(6-methyl-3-pyridinyl)ethanone
CID 142168766
4-[(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)methyl]-1-methylpiperidine
CID 142052221
N,N-diethyl-5,5-dimethylcyclohepta-1,3,6-triene-1-carboxamide
CID 123661036
1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-2-methylbutan-1-one
CID 146552983
1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)sulfonylpiperidin-4-ol
CID 143885509
1-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)ethenamine
CID 170198624
7,7-dimethyl-3-methylsulfanylcyclohepta-1,3,5-triene
CID 178082899
1,5-dimethylcyclohexa-2,4-diene-1-sulfinic acid
CID 163846688
3-ethyl-7-methyl-7-nitrosocyclohepta-1,3,5-triene
CID 134221616
4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)-1,4-thiazinane 1,1-dioxide
CID 163952146
3-cyclohexa-1,5-dien-1-yl-7,7-dimethylcyclohepta-1,3,5-triene
CID 145419102

Frequently Asked Questions

What is the IUPAC name of (5,5-dimethylcyclohepta-1,3,6-trien-1-yl)methanesulfinic acid?
The IUPAC name of (5,5-dimethylcyclohepta-1,3,6-trien-1-yl)methanesulfinic acid (CID 123541788) is (5,5-dimethylcyclohepta-1,3,6-trien-1-yl)methanesulfinic acid.
What is the SMILES notation for (5,5-dimethylcyclohepta-1,3,6-trien-1-yl)methanesulfinic acid?
The canonical SMILES for (5,5-dimethylcyclohepta-1,3,6-trien-1-yl)methanesulfinic acid is CC1(C)C=CC=C(CS(=O)O)C=C1.
What is the InChIKey of (5,5-dimethylcyclohepta-1,3,6-trien-1-yl)methanesulfinic acid?
The InChIKey is XCGWFAWEEPFJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S/c1-10(2)6-3-4-9(5-7-10)8-13(11)12/h3-7H,8H2,1-2H3,(H,11,12).
What are the key properties of (5,5-dimethylcyclohepta-1,3,6-trien-1-yl)methanesulfinic acid?
(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)methanesulfinic acid has a molecular weight of 198.29 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethylcyclohepta-1,3,6-trien-1-yl)methanesulfinic acid is sourced from PubChem (CID 123541788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).