1,4-dimethyl-2,3-bis(2-methylbutylsulfanyl)cyclopenta-1,3-diene

C17H30S2 — CID 91475397

IUPAC1,4-dimethyl-2,3-bis(2-methylbutylsulfanyl)cyclopenta-1,3-diene
SMILESCCC(C)CSC1=C(C)CC(C)=C1SCC(C)CC
InChIInChI=1S/C17H30S2/c1-7-12(3)10-18-16-14(5)9-15(6)17(16)19-11-13(4)8-2/h12-13H,7-11H2,1-6H3
InChIKeyZMOWGHYQHCAKFK-UHFFFAOYSA-N
MW298.56 g/mol
LogP6.50
Rot. Bonds8

About 1,4-dimethyl-2,3-bis(2-methylbutylsulfanyl)cyclopenta-1,3-diene

1,4-dimethyl-2,3-bis(2-methylbutylsulfanyl)cyclopenta-1,3-diene (PubChem CID 91475397) has the molecular formula C17H30S2 and a molecular weight of 298.56 g/mol. Its IUPAC name is 1,4-dimethyl-2,3-bis(2-methylbutylsulfanyl)cyclopenta-1,3-diene.

Molecular Properties

Compound Name1,4-dimethyl-2,3-bis(2-methylbutylsulfanyl)cyclopenta-1,3-diene
PubChem CID91475397
Molecular FormulaC17H30S2
Molecular Weight298.56 g/mol
Exact Mass298.18
IUPAC Name1,4-dimethyl-2,3-bis(2-methylbutylsulfanyl)cyclopenta-1,3-diene
SMILESCCC(C)CSC1=C(C)CC(C)=C1SCC(C)CC
InChIInChI=1S/C17H30S2/c1-7-12(3)10-18-16-14(5)9-15(6)17(16)19-11-13(4)8-2/h12-13H,7-11H2,1-6H3
InChIKeyZMOWGHYQHCAKFK-UHFFFAOYSA-N
XLogP6.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.56
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,2,3,4-Tetramethyl-5-methylsulfanylcyclopenta-1,3-diene
CID 14064506
Tetramethyl(2-methylthioethyl)cyclopentadiene
CID 15769687
5-Tert-butylsulfanyl-1,2,3,4-tetramethylcyclopenta-1,3-diene
CID 15846890
2-[(2,3,4,5-Tetramethylcyclopenta-2,4-dien-1-yl)methyl]-1,3-dithiane
CID 11780077
1,2,3,4-Tetramethyl-5-propylsulfanylcyclopenta-1,3-diene
CID 15823249
6-Methyl-3,4-di(propan-2-yl)-2,5-dihydrothiopyran-5-ide;yttrium
CID 58763003
3-Methyl-5,6-di(propan-2-yl)-2,4-dihydrothiopyran-4-ide;yttrium
CID 58763103
5-[(5E)-6,7-dimethylocta-1,5-dien-3-yl]-2-ethenyl-3-methylidenethiophene
CID 89263798
3-Ethylsulfanyl-2,5-dimethylhept-2-ene-1-thiol
CID 123786369
Trimethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)-lambda4-sulfane
CID 123887238
6-Ethylsulfanyl-2,4,5-trimethyl-3-prop-1-en-2-ylhexa-1,3-diene
CID 137484274
2-[(2E)-3,5-dimethylhexa-2,4-dien-2-yl]-5-[(2E,4E)-3,5,6-trimethylhepta-2,4-dien-2-yl]-2,3-dihydrothiophene
CID 138474649

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2,3-bis(2-methylbutylsulfanyl)cyclopenta-1,3-diene?
The IUPAC name of 1,4-dimethyl-2,3-bis(2-methylbutylsulfanyl)cyclopenta-1,3-diene (CID 91475397) is 1,4-dimethyl-2,3-bis(2-methylbutylsulfanyl)cyclopenta-1,3-diene.
What is the SMILES notation for 1,4-dimethyl-2,3-bis(2-methylbutylsulfanyl)cyclopenta-1,3-diene?
The canonical SMILES for 1,4-dimethyl-2,3-bis(2-methylbutylsulfanyl)cyclopenta-1,3-diene is CCC(C)CSC1=C(C)CC(C)=C1SCC(C)CC.
What is the InChIKey of 1,4-dimethyl-2,3-bis(2-methylbutylsulfanyl)cyclopenta-1,3-diene?
The InChIKey is ZMOWGHYQHCAKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30S2/c1-7-12(3)10-18-16-14(5)9-15(6)17(16)19-11-13(4)8-2/h12-13H,7-11H2,1-6H3.
What are the key properties of 1,4-dimethyl-2,3-bis(2-methylbutylsulfanyl)cyclopenta-1,3-diene?
1,4-dimethyl-2,3-bis(2-methylbutylsulfanyl)cyclopenta-1,3-diene has a molecular weight of 298.56 g/mol, XLogP of 6.50, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2,3-bis(2-methylbutylsulfanyl)cyclopenta-1,3-diene is sourced from PubChem (CID 91475397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).