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

C11H16S — CID 15363518

IUPAC(5S)-1,5-dimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene
SMILESC=C1C(C)=CC=C[C@]1(C)CSC
InChIInChI=1S/C11H16S/c1-9-6-5-7-11(3,8-12-4)10(9)2/h5-7H,2,8H2,1,3-4H3/t11-/m1/s1
InChIKeySCYNUYMJMAWZKF-LLVKDONJSA-N
MW180.32 g/mol
LogP3.43
Rot. Bonds2

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

(5S)-1,5-dimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene (PubChem CID 15363518) has the molecular formula C11H16S and a molecular weight of 180.32 g/mol. Its IUPAC name is (5S)-1,5-dimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name(5S)-1,5-dimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene
PubChem CID15363518
Molecular FormulaC11H16S
Molecular Weight180.32 g/mol
Exact Mass180.10
IUPAC Name(5S)-1,5-dimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene
SMILESC=C1C(C)=CC=C[C@]1(C)CSC
InChIInChI=1S/C11H16S/c1-9-6-5-7-11(3,8-12-4)10(9)2/h5-7H,2,8H2,1,3-4H3/t11-/m1/s1
InChIKeySCYNUYMJMAWZKF-LLVKDONJSA-N
XLogP3.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.32
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,6-ditert-butyl-2H-thiopyran
CID 12513623
1-tert-butyl-3-(1-fluoroethyl)-5-[(2E,4E)-5-(2-methylprop-2-enylsulfanyl)hepta-2,4,6-trien-2-yl]cyclohepta-1,3,5-triene
CID 166649859
1-(Difluoromethyl)-5,5-dimethyl-6-methylsulfanylcyclohexa-1,3-diene
CID 173055962
(5E)-3,3,5-trimethyl-7,7-bis(methylsulfanyl)hepta-1,5-diene
CID 12453918
(5S)-1,3,5-trimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene
CID 15363517
1,3,5-Trimethyl-6-methylidene-5-[(methylsulfanyl)methyl]cyclohexa-1,3-diene
CID 71357380
Dibenzo[b,c]thiepine
CID 129705546
2,6-Bis-t-butylthiepin
CID 129719197
1-(2,6,6-Trimethyl-2-cyclohexenyl)-3-(ethylmercapto)-1,3-butadiene
CID 129803172
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

Frequently Asked Questions

What is the IUPAC name of (5S)-1,5-dimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene?
The IUPAC name of (5S)-1,5-dimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene (CID 15363518) is (5S)-1,5-dimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene.
What is the SMILES notation for (5S)-1,5-dimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene?
The canonical SMILES for (5S)-1,5-dimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene is C=C1C(C)=CC=C[C@]1(C)CSC.
What is the InChIKey of (5S)-1,5-dimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene?
The InChIKey is SCYNUYMJMAWZKF-LLVKDONJSA-N. The full InChI is InChI=1S/C11H16S/c1-9-6-5-7-11(3,8-12-4)10(9)2/h5-7H,2,8H2,1,3-4H3/t11-/m1/s1.
What are the key properties of (5S)-1,5-dimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene?
(5S)-1,5-dimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene has a molecular weight of 180.32 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1,5-dimethyl-6-methylidene-5-(methylsulfanylmethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 15363518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).