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

C11H18S — CID 528331

IUPAC1-(3-methylbutylsulfanylmethyl)cyclopenta-1,3-diene
SMILESCC(C)CCSCC1=CC=CC1
InChIInChI=1S/C11H18S/c1-10(2)7-8-12-9-11-5-3-4-6-11/h3-5,10H,6-9H2,1-2H3
InChIKeyNXPWMLYKOOSTEU-UHFFFAOYSA-N
MW182.33 g/mol
LogP3.65
Rot. Bonds5

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

1-(3-methylbutylsulfanylmethyl)cyclopenta-1,3-diene (PubChem CID 528331) has the molecular formula C11H18S and a molecular weight of 182.33 g/mol. Its IUPAC name is 1-(3-methylbutylsulfanylmethyl)cyclopenta-1,3-diene.

Molecular Properties

Compound Name1-(3-methylbutylsulfanylmethyl)cyclopenta-1,3-diene
PubChem CID528331
Molecular FormulaC11H18S
Molecular Weight182.33 g/mol
Exact Mass182.11
IUPAC Name1-(3-methylbutylsulfanylmethyl)cyclopenta-1,3-diene
SMILESCC(C)CCSCC1=CC=CC1
InChIInChI=1S/C11H18S/c1-10(2)7-8-12-9-11-5-3-4-6-11/h3-5,10H,6-9H2,1-2H3
InChIKeyNXPWMLYKOOSTEU-UHFFFAOYSA-N
XLogP3.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.33
LogP ≤ 53.65
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

2,6-ditert-butyl-2H-thiopyran
CID 12513623
3a,7a-Dihydro-1-benzothiophene
CID 18380278
Methylcyclopenta[b]thiophene
CID 21095561
5-(2-Methylpropyl)-2,3-dihydrothiophene
CID 89105514
2-Fluoro-5-(2-methylbutan-2-ylsulfanyl)cyclohexa-1,3-diene
CID 68058112
(E)-3-fluoro-7-methyl-5-methylidene-8-prop-2-enylsulfanyloct-3-ene
CID 89247481
5-Fluoro-6-methyl-3a,4-dihydro-1-benzothiophene
CID 123954887
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
7-Fluoro-6-methyl-5,6-dihydro-1-benzothiophene
CID 155372178
(2Z,4E)-5-buta-1,3-dien-2-ylsulfanyl-7-fluoro-7-methyl-6-methylideneocta-2,4-diene
CID 156057037
(3Z)-3-[(2E)-2-fluoro-3-methylpenta-2,4-dienylidene]-5-methylthiophene
CID 163415117

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutylsulfanylmethyl)cyclopenta-1,3-diene?
The IUPAC name of 1-(3-methylbutylsulfanylmethyl)cyclopenta-1,3-diene (CID 528331) is 1-(3-methylbutylsulfanylmethyl)cyclopenta-1,3-diene.
What is the SMILES notation for 1-(3-methylbutylsulfanylmethyl)cyclopenta-1,3-diene?
The canonical SMILES for 1-(3-methylbutylsulfanylmethyl)cyclopenta-1,3-diene is CC(C)CCSCC1=CC=CC1.
What is the InChIKey of 1-(3-methylbutylsulfanylmethyl)cyclopenta-1,3-diene?
The InChIKey is NXPWMLYKOOSTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18S/c1-10(2)7-8-12-9-11-5-3-4-6-11/h3-5,10H,6-9H2,1-2H3.
What are the key properties of 1-(3-methylbutylsulfanylmethyl)cyclopenta-1,3-diene?
1-(3-methylbutylsulfanylmethyl)cyclopenta-1,3-diene has a molecular weight of 182.33 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutylsulfanylmethyl)cyclopenta-1,3-diene is sourced from PubChem (CID 528331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).