5-methyl-2-(2-methylsulfanylethyl)cyclohexa-1,3-diene

C10H16S — CID 123372553

IUPAC5-methyl-2-(2-methylsulfanylethyl)cyclohexa-1,3-diene
SMILESCSCCC1=CCC(C)C=C1
InChIInChI=1S/C10H16S/c1-9-3-5-10(6-4-9)7-8-11-2/h3,5-6,9H,4,7-8H2,1-2H3
InChIKeyZPXKAKWFUMQTNV-UHFFFAOYSA-N
MW168.30 g/mol
LogP3.26
Rot. Bonds3

About 5-methyl-2-(2-methylsulfanylethyl)cyclohexa-1,3-diene

5-methyl-2-(2-methylsulfanylethyl)cyclohexa-1,3-diene (PubChem CID 123372553) has the molecular formula C10H16S and a molecular weight of 168.30 g/mol. Its IUPAC name is 5-methyl-2-(2-methylsulfanylethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-methyl-2-(2-methylsulfanylethyl)cyclohexa-1,3-diene
PubChem CID123372553
Molecular FormulaC10H16S
Molecular Weight168.30 g/mol
Exact Mass168.10
IUPAC Name5-methyl-2-(2-methylsulfanylethyl)cyclohexa-1,3-diene
SMILESCSCCC1=CCC(C)C=C1
InChIInChI=1S/C10H16S/c1-9-3-5-10(6-4-9)7-8-11-2/h3,5-6,9H,4,7-8H2,1-2H3
InChIKeyZPXKAKWFUMQTNV-UHFFFAOYSA-N
XLogP3.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.30
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 12513623
3a,7a-Dihydro-1-benzothiophene
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CID 57195514
2-Fluoro-5-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene
CID 68058112
2-Propan-2-yl-5-(trifluoromethylsulfanyl)cyclohexa-1,3-diene
CID 69090788
(E)-3-fluoro-7-methyl-5-methylidene-8-prop-2-enylsulfanyloct-3-ene
CID 89247481
1-(Fluoromethylsulfanyl)-6-methylcyclohexa-1,3-diene
CID 123280775
5-Fluoro-6-methyl-3a,4-dihydro-1-benzothiophene
CID 123954887
6-Fluoro-5-methyl-5-methylsulfanylcyclohexa-1,3-diene
CID 123972244
4-Fluoro-1-(2-fluoropropylsulfanyl)-2,5-dimethylcyclohexa-1,3-diene
CID 134569680
1-Fluoro-6-methyl-2-(propylsulfanylmethyl)cyclohexa-1,3-diene
CID 139457569
2-Ethyl-3-fluoro-5-methyl-5-methylsulfanylcyclohexa-1,3-diene
CID 142489054

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(2-methylsulfanylethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-methyl-2-(2-methylsulfanylethyl)cyclohexa-1,3-diene (CID 123372553) is 5-methyl-2-(2-methylsulfanylethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-methyl-2-(2-methylsulfanylethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-methyl-2-(2-methylsulfanylethyl)cyclohexa-1,3-diene is CSCCC1=CCC(C)C=C1.
What is the InChIKey of 5-methyl-2-(2-methylsulfanylethyl)cyclohexa-1,3-diene?
The InChIKey is ZPXKAKWFUMQTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16S/c1-9-3-5-10(6-4-9)7-8-11-2/h3,5-6,9H,4,7-8H2,1-2H3.
What are the key properties of 5-methyl-2-(2-methylsulfanylethyl)cyclohexa-1,3-diene?
5-methyl-2-(2-methylsulfanylethyl)cyclohexa-1,3-diene has a molecular weight of 168.30 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(2-methylsulfanylethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 123372553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).