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

C12H18S — CID 15363517

IUPAC(5S)-1,3,5-trimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene
SMILESC=C1C(C)=CC(C)=C[C@]1(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/t12-/m1/s1
InChIKeyBTIFPWYAZJAXCS-GFCCVEGCSA-N
MW194.34 g/mol
LogP3.82
Rot. Bonds2

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

(5S)-1,3,5-trimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene (PubChem CID 15363517) has the molecular formula C12H18S and a molecular weight of 194.34 g/mol. Its IUPAC name is (5S)-1,3,5-trimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name(5S)-1,3,5-trimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene
PubChem CID15363517
Molecular FormulaC12H18S
Molecular Weight194.34 g/mol
Exact Mass194.11
IUPAC Name(5S)-1,3,5-trimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene
SMILESC=C1C(C)=CC(C)=C[C@]1(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/t12-/m1/s1
InChIKeyBTIFPWYAZJAXCS-GFCCVEGCSA-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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Related Compounds

2,6-ditert-butyl-2H-thiopyran
CID 12513623
1-(Difluoromethyl)-5,5-dimethyl-6-methylsulfanylcyclohexa-1,3-diene
CID 173055962
2H-Thiopyran, 3,6-dihydro-2,2,4-trimethyl-
CID 12282559
(5S)-1,5-dimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene
CID 15363518
1,3,5-Trimethyl-6-methylidene-5-[(methylsulfanyl)methyl]cyclohexa-1,3-diene
CID 71357380
2,6-Bis-t-butylthiepin
CID 129719197
1-Ethylmercaptomethylene-2,6,6-trimethyl-2-cyclohexene
CID 129803387
Bis(1,3,5-trimethylbenzylthio)ethane
CID 129819088
4-ethenyl-2-propan-2-yl-3,6-dihydro-2H-thiopyran
CID 134945345
2,7-Di-tert-butylthiepin, 4-methyl-2,3-dihydro-
CID 145336
3,5-Ditert-butyl-2,7-dihydrothiepine
CID 11746289
6-tert-butyl-2,4-dimethyl-2H-thiopyran
CID 121218619

Frequently Asked Questions

What is the IUPAC name of (5S)-1,3,5-trimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene?
The IUPAC name of (5S)-1,3,5-trimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene (CID 15363517) is (5S)-1,3,5-trimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene.
What is the SMILES notation for (5S)-1,3,5-trimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene?
The canonical SMILES for (5S)-1,3,5-trimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene is C=C1C(C)=CC(C)=C[C@]1(C)CSC.
What is the InChIKey of (5S)-1,3,5-trimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene?
The InChIKey is BTIFPWYAZJAXCS-GFCCVEGCSA-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/t12-/m1/s1.
What are the key properties of (5S)-1,3,5-trimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene?
(5S)-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 (5S)-1,3,5-trimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 15363517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).