1,3,5-trimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene

C12H18S — CID 71357380

IUPAC1,3,5-trimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene
SMILESC=C1C(C)=CC(C)=CC1(C)CSC
InChIInChI=1S/C12H18S/c1-9-6-10(2)11(3)12(4,7-9)8-13-5/h6-7H,3,8H2,1-2,4-5H3
InChIKeyBTIFPWYAZJAXCS-UHFFFAOYSA-N
MW194.34 g/mol
LogP3.82
Rot. Bonds2

About 1,3,5-trimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene

1,3,5-trimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene (PubChem CID 71357380) has the molecular formula C12H18S and a molecular weight of 194.34 g/mol. Its IUPAC name is 1,3,5-trimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1,3,5-trimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene
PubChem CID71357380
Molecular FormulaC12H18S
Molecular Weight194.34 g/mol
Exact Mass194.11
IUPAC Name1,3,5-trimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene
SMILESC=C1C(C)=CC(C)=CC1(C)CSC
InChIInChI=1S/C12H18S/c1-9-6-10(2)11(3)12(4,7-9)8-13-5/h6-7H,3,8H2,1-2,4-5H3
InChIKeyBTIFPWYAZJAXCS-UHFFFAOYSA-N
XLogP3.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.34
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene?
The IUPAC name of 1,3,5-trimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene (CID 71357380) is 1,3,5-trimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1,3,5-trimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1,3,5-trimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene is C=C1C(C)=CC(C)=CC1(C)CSC.
What is the InChIKey of 1,3,5-trimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene?
The InChIKey is BTIFPWYAZJAXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18S/c1-9-6-10(2)11(3)12(4,7-9)8-13-5/h6-7H,3,8H2,1-2,4-5H3.
What are the key properties of 1,3,5-trimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene?
1,3,5-trimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene has a molecular weight of 194.34 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 71357380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).