2,4-dimethyl-7-thiabicyclo[4.1.0]hepta-2,4-diene

C8H10S — CID 151758145

IUPAC2,4-dimethyl-7-thiabicyclo[4.1.0]hepta-2,4-diene
SMILESCC1=CC2SC2C(C)=C1
InChIInChI=1S/C8H10S/c1-5-3-6(2)8-7(4-5)9-8/h3-4,7-8H,1-2H3
InChIKeyRPZCEONHTNBBKY-UHFFFAOYSA-N
MW138.23 g/mol
LogP2.38
Rot. Bonds

About 2,4-dimethyl-7-thiabicyclo[4.1.0]hepta-2,4-diene

2,4-dimethyl-7-thiabicyclo[4.1.0]hepta-2,4-diene (PubChem CID 151758145) has the molecular formula C8H10S and a molecular weight of 138.23 g/mol. Its IUPAC name is 2,4-dimethyl-7-thiabicyclo[4.1.0]hepta-2,4-diene.

Molecular Properties

Compound Name2,4-dimethyl-7-thiabicyclo[4.1.0]hepta-2,4-diene
PubChem CID151758145
Molecular FormulaC8H10S
Molecular Weight138.23 g/mol
Exact Mass138.05
IUPAC Name2,4-dimethyl-7-thiabicyclo[4.1.0]hepta-2,4-diene
SMILESCC1=CC2SC2C(C)=C1
InChIInChI=1S/C8H10S/c1-5-3-6(2)8-7(4-5)9-8/h3-4,7-8H,1-2H3
InChIKeyRPZCEONHTNBBKY-UHFFFAOYSA-N
XLogP2.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.23
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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Ethyl benzene sulphide
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1-Fluoro-4-(methylsulfanylmethyl)cyclohexa-1,3-diene
CID 153601051
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4-methyl-2-(2-methylprop-1-enyl)-3,6-dihydro-2H-thiopyran
CID 13448818
(3E)-4-methyl-5-propan-2-ylsulfanylhepta-1,3-diene
CID 21034835
3,4,7-Trimethyl-2,7a-dihydro-1-benzothiophene
CID 23450672
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(5Z)-3-ethenyl-5-ethylidene-2H-thiopyran
CID 23558491

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-7-thiabicyclo[4.1.0]hepta-2,4-diene?
The IUPAC name of 2,4-dimethyl-7-thiabicyclo[4.1.0]hepta-2,4-diene (CID 151758145) is 2,4-dimethyl-7-thiabicyclo[4.1.0]hepta-2,4-diene.
What is the SMILES notation for 2,4-dimethyl-7-thiabicyclo[4.1.0]hepta-2,4-diene?
The canonical SMILES for 2,4-dimethyl-7-thiabicyclo[4.1.0]hepta-2,4-diene is CC1=CC2SC2C(C)=C1.
What is the InChIKey of 2,4-dimethyl-7-thiabicyclo[4.1.0]hepta-2,4-diene?
The InChIKey is RPZCEONHTNBBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10S/c1-5-3-6(2)8-7(4-5)9-8/h3-4,7-8H,1-2H3.
What are the key properties of 2,4-dimethyl-7-thiabicyclo[4.1.0]hepta-2,4-diene?
2,4-dimethyl-7-thiabicyclo[4.1.0]hepta-2,4-diene has a molecular weight of 138.23 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-7-thiabicyclo[4.1.0]hepta-2,4-diene is sourced from PubChem (CID 151758145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).