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

C8H12S — CID 121321836

IUPAC2-(methylsulfanylmethyl)cyclohexa-1,3-diene
SMILESCSCC1=CCCC=C1
InChIInChI=1S/C8H12S/c1-9-7-8-5-3-2-4-6-8/h3,5-6H,2,4,7H2,1H3
InChIKeyFOXWABXMYWAJGH-UHFFFAOYSA-N
MW140.25 g/mol
LogP2.63
Rot. Bonds2

About 2-(methylsulfanylmethyl)cyclohexa-1,3-diene

2-(methylsulfanylmethyl)cyclohexa-1,3-diene (PubChem CID 121321836) has the molecular formula C8H12S and a molecular weight of 140.25 g/mol. Its IUPAC name is 2-(methylsulfanylmethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-(methylsulfanylmethyl)cyclohexa-1,3-diene
PubChem CID121321836
Molecular FormulaC8H12S
Molecular Weight140.25 g/mol
Exact Mass140.07
IUPAC Name2-(methylsulfanylmethyl)cyclohexa-1,3-diene
SMILESCSCC1=CCCC=C1
InChIInChI=1S/C8H12S/c1-9-7-8-5-3-2-4-6-8/h3,5-6H,2,4,7H2,1H3
InChIKeyFOXWABXMYWAJGH-UHFFFAOYSA-N
XLogP2.63
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 ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfanylmethyl)cyclohexa-1,3-diene?
The IUPAC name of 2-(methylsulfanylmethyl)cyclohexa-1,3-diene (CID 121321836) is 2-(methylsulfanylmethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-(methylsulfanylmethyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-(methylsulfanylmethyl)cyclohexa-1,3-diene is CSCC1=CCCC=C1.
What is the InChIKey of 2-(methylsulfanylmethyl)cyclohexa-1,3-diene?
The InChIKey is FOXWABXMYWAJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12S/c1-9-7-8-5-3-2-4-6-8/h3,5-6H,2,4,7H2,1H3.
What are the key properties of 2-(methylsulfanylmethyl)cyclohexa-1,3-diene?
2-(methylsulfanylmethyl)cyclohexa-1,3-diene has a molecular weight of 140.25 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfanylmethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 121321836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).