1-(prop-2-enylsulfanylmethyl)cyclopenta-1,3-diene

C9H12S — CID 528328

IUPAC1-(prop-2-enylsulfanylmethyl)cyclopenta-1,3-diene
SMILESC=CCSCC1=CC=CC1
InChIInChI=1S/C9H12S/c1-2-7-10-8-9-5-3-4-6-9/h2-5H,1,6-8H2
InChIKeyCVKRNHDVHYNFHS-UHFFFAOYSA-N
MW152.26 g/mol
LogP2.79
Rot. Bonds4

About 1-(prop-2-enylsulfanylmethyl)cyclopenta-1,3-diene

1-(prop-2-enylsulfanylmethyl)cyclopenta-1,3-diene (PubChem CID 528328) has the molecular formula C9H12S and a molecular weight of 152.26 g/mol. Its IUPAC name is 1-(prop-2-enylsulfanylmethyl)cyclopenta-1,3-diene.

Molecular Properties

Compound Name1-(prop-2-enylsulfanylmethyl)cyclopenta-1,3-diene
PubChem CID528328
Molecular FormulaC9H12S
Molecular Weight152.26 g/mol
Exact Mass152.07
IUPAC Name1-(prop-2-enylsulfanylmethyl)cyclopenta-1,3-diene
SMILESC=CCSCC1=CC=CC1
InChIInChI=1S/C9H12S/c1-2-7-10-8-9-5-3-4-6-9/h2-5H,1,6-8H2
InChIKeyCVKRNHDVHYNFHS-UHFFFAOYSA-N
XLogP2.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.26
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Cyclopenta(c)thiophene
CID 21095307
1,2,3,4,4a,5a-Hexahydrodibenzo[b,d]thiophene
CID 71357657
4-(Cyclopenta-2,4-dien-1-ylidene)thiane
CID 12926918
Cyclopenta[b]thiophene
CID 17962582
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
Cyclohexa[b]thiopyran
CID 57195514
4-Ethylthiocyclopentadiene
CID 68403138
Benzocycloheptathiophene
CID 87987742

Frequently Asked Questions

What is the IUPAC name of 1-(prop-2-enylsulfanylmethyl)cyclopenta-1,3-diene?
The IUPAC name of 1-(prop-2-enylsulfanylmethyl)cyclopenta-1,3-diene (CID 528328) is 1-(prop-2-enylsulfanylmethyl)cyclopenta-1,3-diene.
What is the SMILES notation for 1-(prop-2-enylsulfanylmethyl)cyclopenta-1,3-diene?
The canonical SMILES for 1-(prop-2-enylsulfanylmethyl)cyclopenta-1,3-diene is C=CCSCC1=CC=CC1.
What is the InChIKey of 1-(prop-2-enylsulfanylmethyl)cyclopenta-1,3-diene?
The InChIKey is CVKRNHDVHYNFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12S/c1-2-7-10-8-9-5-3-4-6-9/h2-5H,1,6-8H2.
What are the key properties of 1-(prop-2-enylsulfanylmethyl)cyclopenta-1,3-diene?
1-(prop-2-enylsulfanylmethyl)cyclopenta-1,3-diene has a molecular weight of 152.26 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(prop-2-enylsulfanylmethyl)cyclopenta-1,3-diene is sourced from PubChem (CID 528328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).