5-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,3-diene

C14H18S — CID 139486745

IUPAC5-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,3-diene
SMILESCC1(SC2(C)C=CC=CC2)C=CC=CC1
InChIInChI=1S/C14H18S/c1-13(9-5-3-6-10-13)15-14(2)11-7-4-8-12-14/h3-9,11H,10,12H2,1-2H3
InChIKeyJPCDOWKAXJCSGX-UHFFFAOYSA-N
MW218.37 g/mol
LogP4.27
Rot. Bonds2

About 5-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,3-diene

5-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,3-diene (PubChem CID 139486745) has the molecular formula C14H18S and a molecular weight of 218.37 g/mol. Its IUPAC name is 5-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,3-diene
PubChem CID139486745
Molecular FormulaC14H18S
Molecular Weight218.37 g/mol
Exact Mass218.11
IUPAC Name5-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,3-diene
SMILESCC1(SC2(C)C=CC=CC2)C=CC=CC1
InChIInChI=1S/C14H18S/c1-13(9-5-3-6-10-13)15-14(2)11-7-4-8-12-14/h3-9,11H,10,12H2,1-2H3
InChIKeyJPCDOWKAXJCSGX-UHFFFAOYSA-N
XLogP4.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.37
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,6-ditert-butyl-2H-thiopyran
CID 12513623
2-Fluoro-5-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene
CID 68058112
5-(Fluoromethyl)-5-[1-(fluoromethyl)cyclohexa-2,4-dien-1-yl]sulfanylcyclohexa-1,3-diene
CID 139914125
(2Z,4E)-5-buta-1,3-dien-2-ylsulfanyl-7-fluoro-7-methyl-6-methylideneocta-2,4-diene
CID 156057037
Thiepin, 2,3,6,7-tetrahydro-3,3,6,6-tetramethyl-
CID 143314
6-ethyl-2,2,6-trimethyl-3H-thiopyran
CID 303449
5-Ethylsulfanyl-6-methylcyclohexa-1,3-diene
CID 18977816
6-(2-methylpropyl)-5-propan-2-yl-2H-thiopyran
CID 59139246
1-Methyl-4-(4-methylcyclohexa-1,3-dien-1-yl)sulfanylcyclohexa-1,3-diene
CID 59392094
3,4,5-trimethyl-2-(2-methylcyclopenta-2,4-dien-1-ylidene)-3H-thiophene
CID 67251212
4-Cyclohexa-1,3-dien-1-ylsulfanyl-1,5-dimethylcyclohexa-1,3-diene
CID 70865588
1-Cyclohexa-1,3-dien-1-ylsulfanyl-4-methylcyclohexa-1,3-diene
CID 71110721

Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,3-diene?
The IUPAC name of 5-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,3-diene (CID 139486745) is 5-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,3-diene.
What is the SMILES notation for 5-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,3-diene?
The canonical SMILES for 5-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,3-diene is CC1(SC2(C)C=CC=CC2)C=CC=CC1.
What is the InChIKey of 5-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,3-diene?
The InChIKey is JPCDOWKAXJCSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18S/c1-13(9-5-3-6-10-13)15-14(2)11-7-4-8-12-14/h3-9,11H,10,12H2,1-2H3.
What are the key properties of 5-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,3-diene?
5-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,3-diene has a molecular weight of 218.37 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-(1-methylcyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,3-diene is sourced from PubChem (CID 139486745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).