7,7-dimethyl-2-methylidene-3,4-dihydro-1H-cyclohepta[c]thiopyran 2-oxide;ethane

C15H24OS — CID 143533218

IUPAC7,7-dimethyl-2-methylidene-3,4-dihydro-1H-cyclohepta[c]thiopyran 2-oxide;ethane
SMILESC=S1(=O)CCC2=C(C=CC(C)(C)C=C2)C1.CC
InChIInChI=1S/C13H18OS.C2H6/c1-13(2)7-4-11-6-9-15(3,14)10-12(11)5-8-13;1-2/h4-5,7-8H,3,6,9-10H2,1-2H3;1-2H3
InChIKeyGXWHAURRDKKLGW-UHFFFAOYSA-N
MW252.42 g/mol
LogP3.58
Rot. Bonds

About 7,7-dimethyl-2-methylidene-3,4-dihydro-1H-cyclohepta[c]thiopyran 2-oxide;ethane

7,7-dimethyl-2-methylidene-3,4-dihydro-1H-cyclohepta[c]thiopyran 2-oxide;ethane (PubChem CID 143533218) has the molecular formula C15H24OS and a molecular weight of 252.42 g/mol. Its IUPAC name is 7,7-dimethyl-2-methylidene-3,4-dihydro-1H-cyclohepta[c]thiopyran 2-oxide;ethane.

Molecular Properties

Compound Name7,7-dimethyl-2-methylidene-3,4-dihydro-1H-cyclohepta[c]thiopyran 2-oxide;ethane
PubChem CID143533218
Molecular FormulaC15H24OS
Molecular Weight252.42 g/mol
Exact Mass252.15
IUPAC Name7,7-dimethyl-2-methylidene-3,4-dihydro-1H-cyclohepta[c]thiopyran 2-oxide;ethane
SMILESC=S1(=O)CCC2=C(C=CC(C)(C)C=C2)C1.CC
InChIInChI=1S/C13H18OS.C2H6/c1-13(2)7-4-11-6-9-15(3,14)10-12(11)5-8-13;1-2/h4-5,7-8H,3,6,9-10H2,1-2H3;1-2H3
InChIKeyGXWHAURRDKKLGW-UHFFFAOYSA-N
XLogP3.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.42
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7,7-dimethyl-2-methylidene-3,4-dihydro-1H-cyclohepta[c]thiopyran 2-oxide;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Methyl-5-propylsulfonylcyclohexa-1,3-diene
CID 57674650
2,3-Ditert-butyl-1-methylidenethiophene 1-oxide
CID 59981916
2,6-ditert-butyl-2H-thiopyran 1-oxide
CID 69713707
2-Methyl-5-methylsulfinylcyclohexa-1,3-diene
CID 70284924
2-methyl-6-[(2E)-5-methylhexa-2,4-dien-2-yl]sulfonylcyclohexa-1,3-diene
CID 89033395
(3Z,5Z)-2-(ethylsulfinylmethyl)hepta-1,3,5-triene
CID 89224812
2-(Ethylsulfinylmethyl)-7-methylcyclohepta-1,3,5-triene
CID 89243384
2-methyl-6-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfonylcyclohexa-1,3-diene
CID 89258879
5-Methyl-2-(4-methylcyclohexa-2,4-dien-1-yl)sulfinylcyclohexa-1,3-diene
CID 89760506
2-(Methylsulfinylmethyl)cyclohexa-1,3-diene
CID 121321835
2-[[(E)-3-(prop-2-enyldisulfanyl)prop-2-enyl]sulfinylmethyl]cyclohexa-1,3-diene
CID 134183790
7,7-dimethyl-3,4-dihydro-1H-cyclohepta[c]thiopyran
CID 141841981

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2-methylidene-3,4-dihydro-1H-cyclohepta[c]thiopyran 2-oxide;ethane?
The IUPAC name of 7,7-dimethyl-2-methylidene-3,4-dihydro-1H-cyclohepta[c]thiopyran 2-oxide;ethane (CID 143533218) is 7,7-dimethyl-2-methylidene-3,4-dihydro-1H-cyclohepta[c]thiopyran 2-oxide;ethane.
What is the SMILES notation for 7,7-dimethyl-2-methylidene-3,4-dihydro-1H-cyclohepta[c]thiopyran 2-oxide;ethane?
The canonical SMILES for 7,7-dimethyl-2-methylidene-3,4-dihydro-1H-cyclohepta[c]thiopyran 2-oxide;ethane is C=S1(=O)CCC2=C(C=CC(C)(C)C=C2)C1.CC.
What is the InChIKey of 7,7-dimethyl-2-methylidene-3,4-dihydro-1H-cyclohepta[c]thiopyran 2-oxide;ethane?
The InChIKey is GXWHAURRDKKLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18OS.C2H6/c1-13(2)7-4-11-6-9-15(3,14)10-12(11)5-8-13;1-2/h4-5,7-8H,3,6,9-10H2,1-2H3;1-2H3.
What are the key properties of 7,7-dimethyl-2-methylidene-3,4-dihydro-1H-cyclohepta[c]thiopyran 2-oxide;ethane?
7,7-dimethyl-2-methylidene-3,4-dihydro-1H-cyclohepta[c]thiopyran 2-oxide;ethane has a molecular weight of 252.42 g/mol, XLogP of 3.58, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-methylidene-3,4-dihydro-1H-cyclohepta[c]thiopyran 2-oxide;ethane is sourced from PubChem (CID 143533218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).