3,4-dimethyl-2-thiabicyclo[2.2.0]hexane

C7H12S — CID 123792022

IUPAC3,4-dimethyl-2-thiabicyclo[2.2.0]hexane
SMILESCC1SC2CCC12C
InChIInChI=1S/C7H12S/c1-5-7(2)4-3-6(7)8-5/h5-6H,3-4H2,1-2H3
InChIKeyDOKQOKGNWNMUJT-UHFFFAOYSA-N
MW128.24 g/mol
LogP2.29
Rot. Bonds

About 3,4-dimethyl-2-thiabicyclo[2.2.0]hexane

3,4-dimethyl-2-thiabicyclo[2.2.0]hexane (PubChem CID 123792022) has the molecular formula C7H12S and a molecular weight of 128.24 g/mol. Its IUPAC name is 3,4-dimethyl-2-thiabicyclo[2.2.0]hexane.

Molecular Properties

Compound Name3,4-dimethyl-2-thiabicyclo[2.2.0]hexane
PubChem CID123792022
Molecular FormulaC7H12S
Molecular Weight128.24 g/mol
Exact Mass128.07
IUPAC Name3,4-dimethyl-2-thiabicyclo[2.2.0]hexane
SMILESCC1SC2CCC12C
InChIInChI=1S/C7H12S/c1-5-7(2)4-3-6(7)8-5/h5-6H,3-4H2,1-2H3
InChIKeyDOKQOKGNWNMUJT-UHFFFAOYSA-N
XLogP2.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.24
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-2-thiabicyclo[2.2.0]hexane?
The IUPAC name of 3,4-dimethyl-2-thiabicyclo[2.2.0]hexane (CID 123792022) is 3,4-dimethyl-2-thiabicyclo[2.2.0]hexane.
What is the SMILES notation for 3,4-dimethyl-2-thiabicyclo[2.2.0]hexane?
The canonical SMILES for 3,4-dimethyl-2-thiabicyclo[2.2.0]hexane is CC1SC2CCC12C.
What is the InChIKey of 3,4-dimethyl-2-thiabicyclo[2.2.0]hexane?
The InChIKey is DOKQOKGNWNMUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12S/c1-5-7(2)4-3-6(7)8-5/h5-6H,3-4H2,1-2H3.
What are the key properties of 3,4-dimethyl-2-thiabicyclo[2.2.0]hexane?
3,4-dimethyl-2-thiabicyclo[2.2.0]hexane has a molecular weight of 128.24 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2-thiabicyclo[2.2.0]hexane is sourced from PubChem (CID 123792022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).