1-(pentylsulfanylmethyl)cyclopenta-1,3-diene

C11H18S — CID 528329

IUPAC1-(pentylsulfanylmethyl)cyclopenta-1,3-diene
SMILESCCCCCSCC1=CC=CC1
InChIInChI=1S/C11H18S/c1-2-3-6-9-12-10-11-7-4-5-8-11/h4-5,7H,2-3,6,8-10H2,1H3
InChIKeyFJJCNPGLUDLZMD-UHFFFAOYSA-N
MW182.33 g/mol
LogP3.80
Rot. Bonds6

About 1-(pentylsulfanylmethyl)cyclopenta-1,3-diene

1-(pentylsulfanylmethyl)cyclopenta-1,3-diene (PubChem CID 528329) has the molecular formula C11H18S and a molecular weight of 182.33 g/mol. Its IUPAC name is 1-(pentylsulfanylmethyl)cyclopenta-1,3-diene.

Molecular Properties

Compound Name1-(pentylsulfanylmethyl)cyclopenta-1,3-diene
PubChem CID528329
Molecular FormulaC11H18S
Molecular Weight182.33 g/mol
Exact Mass182.11
IUPAC Name1-(pentylsulfanylmethyl)cyclopenta-1,3-diene
SMILESCCCCCSCC1=CC=CC1
InChIInChI=1S/C11H18S/c1-2-3-6-9-12-10-11-7-4-5-8-11/h4-5,7H,2-3,6,8-10H2,1H3
InChIKeyFJJCNPGLUDLZMD-UHFFFAOYSA-N
XLogP3.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.33
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2E,6E)-3,7,11-trimethyl-1-propylsulfanyldodeca-2,6,10-triene
CID 71498425
4-(Cyclopenta-2,4-dien-1-ylidene)thiane
CID 12926918
1,2,3,4-Tetramethyl-5-methylsulfanylcyclopenta-1,3-diene
CID 14064506
7-Tetrahydrobenzo[b]thiophene
CID 18315883
Methylcyclopenta[b]thiophene
CID 21095561
7,7a-Dihydrobenzothiophen
CID 21584106
Thiaazulene
CID 22111386
1-(1-Pentylsulfanylethenyl)cyclohexene
CID 46909681
3-Hexyl-2,5-dihydrothiophene
CID 57702302
4-Methyl-2-pentyl-2,5-dihydrothiophene
CID 57702316
Benzocycloheptathiophene
CID 87987742
Dihydro 6h cyclopenta[b]thiophen
CID 89374432

Frequently Asked Questions

What is the IUPAC name of 1-(pentylsulfanylmethyl)cyclopenta-1,3-diene?
The IUPAC name of 1-(pentylsulfanylmethyl)cyclopenta-1,3-diene (CID 528329) is 1-(pentylsulfanylmethyl)cyclopenta-1,3-diene.
What is the SMILES notation for 1-(pentylsulfanylmethyl)cyclopenta-1,3-diene?
The canonical SMILES for 1-(pentylsulfanylmethyl)cyclopenta-1,3-diene is CCCCCSCC1=CC=CC1.
What is the InChIKey of 1-(pentylsulfanylmethyl)cyclopenta-1,3-diene?
The InChIKey is FJJCNPGLUDLZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18S/c1-2-3-6-9-12-10-11-7-4-5-8-11/h4-5,7H,2-3,6,8-10H2,1H3.
What are the key properties of 1-(pentylsulfanylmethyl)cyclopenta-1,3-diene?
1-(pentylsulfanylmethyl)cyclopenta-1,3-diene has a molecular weight of 182.33 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pentylsulfanylmethyl)cyclopenta-1,3-diene is sourced from PubChem (CID 528329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).