1-(5-methylcyclohexa-1,5-dien-1-yl)sulfanyl-4-methylsulfanylbenzene

C14H16S2 — CID 154932540

IUPAC1-(5-methylcyclohexa-1,5-dien-1-yl)sulfanyl-4-methylsulfanylbenzene
SMILESCSc1ccc(SC2=CCCC(C)=C2)cc1
InChIInChI=1S/C14H16S2/c1-11-4-3-5-14(10-11)16-13-8-6-12(15-2)7-9-13/h5-10H,3-4H2,1-2H3
InChIKeyAWDGJNXIJIPUFD-UHFFFAOYSA-N
MW248.42 g/mol
LogP5.12
Rot. Bonds3

About 1-(5-methylcyclohexa-1,5-dien-1-yl)sulfanyl-4-methylsulfanylbenzene

1-(5-methylcyclohexa-1,5-dien-1-yl)sulfanyl-4-methylsulfanylbenzene (PubChem CID 154932540) has the molecular formula C14H16S2 and a molecular weight of 248.42 g/mol. Its IUPAC name is 1-(5-methylcyclohexa-1,5-dien-1-yl)sulfanyl-4-methylsulfanylbenzene.

Molecular Properties

Compound Name1-(5-methylcyclohexa-1,5-dien-1-yl)sulfanyl-4-methylsulfanylbenzene
PubChem CID154932540
Molecular FormulaC14H16S2
Molecular Weight248.42 g/mol
Exact Mass248.07
IUPAC Name1-(5-methylcyclohexa-1,5-dien-1-yl)sulfanyl-4-methylsulfanylbenzene
SMILESCSc1ccc(SC2=CCCC(C)=C2)cc1
InChIInChI=1S/C14H16S2/c1-11-4-3-5-14(10-11)16-13-8-6-12(15-2)7-9-13/h5-10H,3-4H2,1-2H3
InChIKeyAWDGJNXIJIPUFD-UHFFFAOYSA-N
XLogP5.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.42
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;1-methylsulfanyl-4-(4-methylsulfanylphenyl)sulfanylbenzene
CID 158374715
1,4-bis(methylsulfanyl)benzene;methanol
CID 143321779
potassium;azanide;1-methyl-4-methylsulfanylbenzene
CID 164525020
1-methyl-4-[4-(4-methylsulfanylphenyl)phenyl]benzene
CID 130214671
ethane;1-methylsulfanyl-4-(4-methylsulfanylphenyl)benzene
CID 143577780
methane;1-methyl-4-methylsulfanylbenzene;methylsulfanylethane
CID 160555586
3-ethyl-1-methylcyclohexa-1,3-diene
CID 91479514
1-bromo-4-methylsulfanyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 76972933
1-methylsulfanyl-4-(trideuteriomethylsulfanyl)benzene
CID 10797313
5-methyl-2-(4-methylsulfanylphenyl)sulfanylpyridine
CID 58990195
5-(4-methylsulfanylphenyl)sulfanyl-2,3-dihydro-1H-indole
CID 22498835
1-methylsulfanyl-4-phenylsulfanylbenzene;4-phenylsulfanylbenzenethiol
CID 67629763

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylcyclohexa-1,5-dien-1-yl)sulfanyl-4-methylsulfanylbenzene?
The IUPAC name of 1-(5-methylcyclohexa-1,5-dien-1-yl)sulfanyl-4-methylsulfanylbenzene (CID 154932540) is 1-(5-methylcyclohexa-1,5-dien-1-yl)sulfanyl-4-methylsulfanylbenzene.
What is the SMILES notation for 1-(5-methylcyclohexa-1,5-dien-1-yl)sulfanyl-4-methylsulfanylbenzene?
The canonical SMILES for 1-(5-methylcyclohexa-1,5-dien-1-yl)sulfanyl-4-methylsulfanylbenzene is CSc1ccc(SC2=CCCC(C)=C2)cc1.
What is the InChIKey of 1-(5-methylcyclohexa-1,5-dien-1-yl)sulfanyl-4-methylsulfanylbenzene?
The InChIKey is AWDGJNXIJIPUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16S2/c1-11-4-3-5-14(10-11)16-13-8-6-12(15-2)7-9-13/h5-10H,3-4H2,1-2H3.
What are the key properties of 1-(5-methylcyclohexa-1,5-dien-1-yl)sulfanyl-4-methylsulfanylbenzene?
1-(5-methylcyclohexa-1,5-dien-1-yl)sulfanyl-4-methylsulfanylbenzene has a molecular weight of 248.42 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylcyclohexa-1,5-dien-1-yl)sulfanyl-4-methylsulfanylbenzene is sourced from PubChem (CID 154932540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).