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

C10H16S — CID 528325

IUPAC1-(butylsulfanylmethyl)cyclopenta-1,3-diene
SMILESCCCCSCC1=CC=CC1
InChIInChI=1S/C10H16S/c1-2-3-8-11-9-10-6-4-5-7-10/h4-6H,2-3,7-9H2,1H3
InChIKeyGUIUGOUTYXUIJV-UHFFFAOYSA-N
MW168.31 g/mol
LogP3.41
Rot. Bonds5

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

1-(butylsulfanylmethyl)cyclopenta-1,3-diene (PubChem CID 528325) has the molecular formula C10H16S and a molecular weight of 168.31 g/mol. Its IUPAC name is 1-(butylsulfanylmethyl)cyclopenta-1,3-diene.

Molecular Properties

Compound Name1-(butylsulfanylmethyl)cyclopenta-1,3-diene
PubChem CID528325
Molecular FormulaC10H16S
Molecular Weight168.31 g/mol
Exact Mass168.10
IUPAC Name1-(butylsulfanylmethyl)cyclopenta-1,3-diene
SMILESCCCCSCC1=CC=CC1
InChIInChI=1S/C10H16S/c1-2-3-8-11-9-10-6-4-5-7-10/h4-6H,2-3,7-9H2,1H3
InChIKeyGUIUGOUTYXUIJV-UHFFFAOYSA-N
XLogP3.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.31
LogP ≤ 53.41
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

5-[2,3-Bis(tert-butylsulfanyl)cycloprop-2-en-1-ylidene]cyclopenta-1,3-diene
CID 13020089
2,6-ditert-butyl-2H-thiopyran
CID 12513623
4-(Cyclopenta-2,4-dien-1-ylidene)thiane
CID 12926918
7-Tetrahydrobenzo[b]thiophene
CID 18315883
Methylcyclopenta[b]thiophene
CID 21095561
Indeno[1,2-b]thiophene
CID 21503772
7,7a-Dihydrobenzothiophen
CID 21584106
Thiaazulene
CID 22111386
1-(1-Pentylsulfanylethenyl)cyclohexene
CID 46909681
1-Propenylpropylsulphide
CID 53869957
4-Methyl-2-pentyl-2,5-dihydrothiophene
CID 57702316
4-Ethylthiocyclopentadiene
CID 68403138

Frequently Asked Questions

What is the IUPAC name of 1-(butylsulfanylmethyl)cyclopenta-1,3-diene?
The IUPAC name of 1-(butylsulfanylmethyl)cyclopenta-1,3-diene (CID 528325) is 1-(butylsulfanylmethyl)cyclopenta-1,3-diene.
What is the SMILES notation for 1-(butylsulfanylmethyl)cyclopenta-1,3-diene?
The canonical SMILES for 1-(butylsulfanylmethyl)cyclopenta-1,3-diene is CCCCSCC1=CC=CC1.
What is the InChIKey of 1-(butylsulfanylmethyl)cyclopenta-1,3-diene?
The InChIKey is GUIUGOUTYXUIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16S/c1-2-3-8-11-9-10-6-4-5-7-10/h4-6H,2-3,7-9H2,1H3.
What are the key properties of 1-(butylsulfanylmethyl)cyclopenta-1,3-diene?
1-(butylsulfanylmethyl)cyclopenta-1,3-diene has a molecular weight of 168.31 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butylsulfanylmethyl)cyclopenta-1,3-diene is sourced from PubChem (CID 528325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).