ethane;1-methyl-4-(5-methylcyclohexa-1,5-dien-1-yl)sulfanylbenzene

C16H22S — CID 142305547

IUPACethane;1-methyl-4-(5-methylcyclohexa-1,5-dien-1-yl)sulfanylbenzene
SMILESCC.CC1=CC(Sc2ccc(C)cc2)=CCC1
InChIInChI=1S/C14H16S.C2H6/c1-11-6-8-13(9-7-11)15-14-5-3-4-12(2)10-14;1-2/h5-10H,3-4H2,1-2H3;1-2H3
InChIKeyLPZKIZOAISFRHX-UHFFFAOYSA-N
MW246.42 g/mol
LogP5.74
Rot. Bonds2

About ethane;1-methyl-4-(5-methylcyclohexa-1,5-dien-1-yl)sulfanylbenzene

ethane;1-methyl-4-(5-methylcyclohexa-1,5-dien-1-yl)sulfanylbenzene (PubChem CID 142305547) has the molecular formula C16H22S and a molecular weight of 246.42 g/mol. Its IUPAC name is ethane;1-methyl-4-(5-methylcyclohexa-1,5-dien-1-yl)sulfanylbenzene.

Molecular Properties

Compound Nameethane;1-methyl-4-(5-methylcyclohexa-1,5-dien-1-yl)sulfanylbenzene
PubChem CID142305547
Molecular FormulaC16H22S
Molecular Weight246.42 g/mol
Exact Mass246.14
IUPAC Nameethane;1-methyl-4-(5-methylcyclohexa-1,5-dien-1-yl)sulfanylbenzene
SMILESCC.CC1=CC(Sc2ccc(C)cc2)=CCC1
InChIInChI=1S/C14H16S.C2H6/c1-11-6-8-13(9-7-11)15-14-5-3-4-12(2)10-14;1-2/h5-10H,3-4H2,1-2H3;1-2H3
InChIKeyLPZKIZOAISFRHX-UHFFFAOYSA-N
XLogP5.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.42
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(5-methylcyclohexa-1,5-dien-1-yl)sulfanyl-4-methylsulfanylbenzene
CID 154932540
ethane;1-methyl-4-(4-methylphenyl)sulfanylbenzene
CID 123790982
ethane;1-methylcyclobutene
CID 91484029
ethane;3-fluoro-1-methylcyclohexa-1,3-diene
CID 144598222
(1E,5E)-1,5,9-trimethylcyclododeca-1,5,9-triene
CID 139597866
5-(4-methylphenyl)sulfanylbenzene-1,3-diamine
CID 139969677
butane;1-(cyclobuten-1-yl)-4-methylbenzene;ethane
CID 145163186
1,2-bis[(4-methylphenyl)sulfanyl]ethene-1,2-dithiol
CID 76564021
N-(5-methylcyclohexa-1,5-dien-1-yl)-4-(4-methylphenyl)-N-phenylaniline
CID 143665043
5-iodo-12-(4-methylphenyl)sulfanyltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene
CID 102266099
4-methyl-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]sulfanylphenyl]-N-(4-methylphenyl)aniline
CID 18996742
1-methylcyclobutene;sulfane
CID 90109296

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-4-(5-methylcyclohexa-1,5-dien-1-yl)sulfanylbenzene?
The IUPAC name of ethane;1-methyl-4-(5-methylcyclohexa-1,5-dien-1-yl)sulfanylbenzene (CID 142305547) is ethane;1-methyl-4-(5-methylcyclohexa-1,5-dien-1-yl)sulfanylbenzene.
What is the SMILES notation for ethane;1-methyl-4-(5-methylcyclohexa-1,5-dien-1-yl)sulfanylbenzene?
The canonical SMILES for ethane;1-methyl-4-(5-methylcyclohexa-1,5-dien-1-yl)sulfanylbenzene is CC.CC1=CC(Sc2ccc(C)cc2)=CCC1.
What is the InChIKey of ethane;1-methyl-4-(5-methylcyclohexa-1,5-dien-1-yl)sulfanylbenzene?
The InChIKey is LPZKIZOAISFRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16S.C2H6/c1-11-6-8-13(9-7-11)15-14-5-3-4-12(2)10-14;1-2/h5-10H,3-4H2,1-2H3;1-2H3.
What are the key properties of ethane;1-methyl-4-(5-methylcyclohexa-1,5-dien-1-yl)sulfanylbenzene?
ethane;1-methyl-4-(5-methylcyclohexa-1,5-dien-1-yl)sulfanylbenzene has a molecular weight of 246.42 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-4-(5-methylcyclohexa-1,5-dien-1-yl)sulfanylbenzene is sourced from PubChem (CID 142305547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).