1-cyclopenta-1,3-dien-1-yl-4-propan-2-ylsulfanylcyclopenta-1,3-diene

C13H16S — CID 59943633

IUPAC1-cyclopenta-1,3-dien-1-yl-4-propan-2-ylsulfanylcyclopenta-1,3-diene
SMILESCC(C)SC1=CC=C(C2=CC=CC2)C1
InChIInChI=1S/C13H16S/c1-10(2)14-13-8-7-12(9-13)11-5-3-4-6-11/h3-5,7-8,10H,6,9H2,1-2H3
InChIKeyJCRYNWSAVVZMNX-UHFFFAOYSA-N
MW204.34 g/mol
LogP4.23
Rot. Bonds3

About 1-cyclopenta-1,3-dien-1-yl-4-propan-2-ylsulfanylcyclopenta-1,3-diene

1-cyclopenta-1,3-dien-1-yl-4-propan-2-ylsulfanylcyclopenta-1,3-diene (PubChem CID 59943633) has the molecular formula C13H16S and a molecular weight of 204.34 g/mol. Its IUPAC name is 1-cyclopenta-1,3-dien-1-yl-4-propan-2-ylsulfanylcyclopenta-1,3-diene.

Molecular Properties

Compound Name1-cyclopenta-1,3-dien-1-yl-4-propan-2-ylsulfanylcyclopenta-1,3-diene
PubChem CID59943633
Molecular FormulaC13H16S
Molecular Weight204.34 g/mol
Exact Mass204.10
IUPAC Name1-cyclopenta-1,3-dien-1-yl-4-propan-2-ylsulfanylcyclopenta-1,3-diene
SMILESCC(C)SC1=CC=C(C2=CC=CC2)C1
InChIInChI=1S/C13H16S/c1-10(2)14-13-8-7-12(9-13)11-5-3-4-6-11/h3-5,7-8,10H,6,9H2,1-2H3
InChIKeyJCRYNWSAVVZMNX-UHFFFAOYSA-N
XLogP4.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

7-Tetrahydrobenzo[b]thiophene
CID 18315883
Methylcyclopenta[b]thiophene
CID 21095561
1-(1-Pentylsulfanylethenyl)cyclohexene
CID 46909681
3-Hexyl-2,5-dihydrothiophene
CID 57702302
4-Methyl-2-pentyl-2,5-dihydrothiophene
CID 57702316
Dihydro 6h cyclopenta[b]thiophen
CID 89374432
5,6-Trimethylenethiapyran
CID 129785952
7-(2-Fluoro-2-methylpropyl)sulfanyl-2-methylcyclohepta-1,3-diene
CID 134569707
(3Z,5Z)-7-fluoro-2-heptylsulfanyl-5-methylhepta-1,3,5-triene
CID 144971730
(2Z)-2-[(2Z)-2-ethylidene-1-fluoropentylidene]-3-methylidenethiophene
CID 145140712
(2E,4E,6Z)-5-fluoro-7-(2-methylsulfanylethyl)deca-2,4,6-triene
CID 167074445
Ethylfurfuryl sulfide
CID 528326

Frequently Asked Questions

What is the IUPAC name of 1-cyclopenta-1,3-dien-1-yl-4-propan-2-ylsulfanylcyclopenta-1,3-diene?
The IUPAC name of 1-cyclopenta-1,3-dien-1-yl-4-propan-2-ylsulfanylcyclopenta-1,3-diene (CID 59943633) is 1-cyclopenta-1,3-dien-1-yl-4-propan-2-ylsulfanylcyclopenta-1,3-diene.
What is the SMILES notation for 1-cyclopenta-1,3-dien-1-yl-4-propan-2-ylsulfanylcyclopenta-1,3-diene?
The canonical SMILES for 1-cyclopenta-1,3-dien-1-yl-4-propan-2-ylsulfanylcyclopenta-1,3-diene is CC(C)SC1=CC=C(C2=CC=CC2)C1.
What is the InChIKey of 1-cyclopenta-1,3-dien-1-yl-4-propan-2-ylsulfanylcyclopenta-1,3-diene?
The InChIKey is JCRYNWSAVVZMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16S/c1-10(2)14-13-8-7-12(9-13)11-5-3-4-6-11/h3-5,7-8,10H,6,9H2,1-2H3.
What are the key properties of 1-cyclopenta-1,3-dien-1-yl-4-propan-2-ylsulfanylcyclopenta-1,3-diene?
1-cyclopenta-1,3-dien-1-yl-4-propan-2-ylsulfanylcyclopenta-1,3-diene has a molecular weight of 204.34 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopenta-1,3-dien-1-yl-4-propan-2-ylsulfanylcyclopenta-1,3-diene is sourced from PubChem (CID 59943633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).