3,4-dimethylthiane

C7H14S — CID 534713

IUPAC3,4-dimethylthiane
SMILESCC1CCSCC1C
InChIInChI=1S/C7H14S/c1-6-3-4-8-5-7(6)2/h6-7H,3-5H2,1-2H3
InChIKeyJLSMLKZFQHSQRA-UHFFFAOYSA-N
MW130.26 g/mol
LogP2.40
Rot. Bonds

About 3,4-dimethylthiane

3,4-dimethylthiane (PubChem CID 534713) has the molecular formula C7H14S and a molecular weight of 130.26 g/mol. Its IUPAC name is 3,4-dimethylthiane.

Molecular Properties

Compound Name3,4-dimethylthiane
PubChem CID534713
Molecular FormulaC7H14S
Molecular Weight130.26 g/mol
Exact Mass130.08
IUPAC Name3,4-dimethylthiane
SMILESCC1CCSCC1C
InChIInChI=1S/C7H14S/c1-6-3-4-8-5-7(6)2/h6-7H,3-5H2,1-2H3
InChIKeyJLSMLKZFQHSQRA-UHFFFAOYSA-N
XLogP2.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.26
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylthiane?
The IUPAC name of 3,4-dimethylthiane (CID 534713) is 3,4-dimethylthiane.
What is the SMILES notation for 3,4-dimethylthiane?
The canonical SMILES for 3,4-dimethylthiane is CC1CCSCC1C.
What is the InChIKey of 3,4-dimethylthiane?
The InChIKey is JLSMLKZFQHSQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14S/c1-6-3-4-8-5-7(6)2/h6-7H,3-5H2,1-2H3.
What are the key properties of 3,4-dimethylthiane?
3,4-dimethylthiane has a molecular weight of 130.26 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylthiane is sourced from PubChem (CID 534713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).