5-(methylsulfanylmethyl)cyclohexa-1,3-diene

C8H12S — CID 89343963

IUPAC5-(methylsulfanylmethyl)cyclohexa-1,3-diene
SMILESCSCC1C=CC=CC1
InChIInChI=1S/C8H12S/c1-9-7-8-5-3-2-4-6-8/h2-5,8H,6-7H2,1H3
InChIKeyGFTWERCAALOJKD-UHFFFAOYSA-N
MW140.25 g/mol
LogP2.48
Rot. Bonds2

About 5-(methylsulfanylmethyl)cyclohexa-1,3-diene

5-(methylsulfanylmethyl)cyclohexa-1,3-diene (PubChem CID 89343963) has the molecular formula C8H12S and a molecular weight of 140.25 g/mol. Its IUPAC name is 5-(methylsulfanylmethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(methylsulfanylmethyl)cyclohexa-1,3-diene
PubChem CID89343963
Molecular FormulaC8H12S
Molecular Weight140.25 g/mol
Exact Mass140.07
IUPAC Name5-(methylsulfanylmethyl)cyclohexa-1,3-diene
SMILESCSCC1C=CC=CC1
InChIInChI=1S/C8H12S/c1-9-7-8-5-3-2-4-6-8/h2-5,8H,6-7H2,1H3
InChIKeyGFTWERCAALOJKD-UHFFFAOYSA-N
XLogP2.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.25
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(methylsulfanylmethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-(methylsulfanylmethyl)cyclohexa-1,3-diene (CID 89343963) is 5-(methylsulfanylmethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-(methylsulfanylmethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-(methylsulfanylmethyl)cyclohexa-1,3-diene is CSCC1C=CC=CC1.
What is the InChIKey of 5-(methylsulfanylmethyl)cyclohexa-1,3-diene?
The InChIKey is GFTWERCAALOJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12S/c1-9-7-8-5-3-2-4-6-8/h2-5,8H,6-7H2,1H3.
What are the key properties of 5-(methylsulfanylmethyl)cyclohexa-1,3-diene?
5-(methylsulfanylmethyl)cyclohexa-1,3-diene has a molecular weight of 140.25 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methylsulfanylmethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 89343963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).