(4E)-4-(3-methylcyclopenten-1-yl)hepta-4,6-diene-1-thiol

C13H20S — CID 89228022

IUPAC(4E)-4-(3-methylcyclopenten-1-yl)hepta-4,6-diene-1-thiol
SMILESC=C/C=C(\CCCS)C1=CC(C)CC1
InChIInChI=1S/C13H20S/c1-3-5-12(6-4-9-14)13-8-7-11(2)10-13/h3,5,10-11,14H,1,4,6-9H2,2H3/b12-5+
InChIKeyWASVSYAZSBARTD-LFYBBSHMSA-N
MW208.37 g/mol
LogP4.17
Rot. Bonds5

About (4E)-4-(3-methylcyclopenten-1-yl)hepta-4,6-diene-1-thiol

(4E)-4-(3-methylcyclopenten-1-yl)hepta-4,6-diene-1-thiol (PubChem CID 89228022) has the molecular formula C13H20S and a molecular weight of 208.37 g/mol. Its IUPAC name is (4E)-4-(3-methylcyclopenten-1-yl)hepta-4,6-diene-1-thiol.

Molecular Properties

Compound Name(4E)-4-(3-methylcyclopenten-1-yl)hepta-4,6-diene-1-thiol
PubChem CID89228022
Molecular FormulaC13H20S
Molecular Weight208.37 g/mol
Exact Mass208.13
IUPAC Name(4E)-4-(3-methylcyclopenten-1-yl)hepta-4,6-diene-1-thiol
SMILESC=C/C=C(\CCCS)C1=CC(C)CC1
InChIInChI=1S/C13H20S/c1-3-5-12(6-4-9-14)13-8-7-11(2)10-13/h3,5,10-11,14H,1,4,6-9H2,2H3/b12-5+
InChIKeyWASVSYAZSBARTD-LFYBBSHMSA-N
XLogP4.17
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.37
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-(3-methylcyclopenten-1-yl)hepta-4,6-diene-1-thiol?
The IUPAC name of (4E)-4-(3-methylcyclopenten-1-yl)hepta-4,6-diene-1-thiol (CID 89228022) is (4E)-4-(3-methylcyclopenten-1-yl)hepta-4,6-diene-1-thiol.
What is the SMILES notation for (4E)-4-(3-methylcyclopenten-1-yl)hepta-4,6-diene-1-thiol?
The canonical SMILES for (4E)-4-(3-methylcyclopenten-1-yl)hepta-4,6-diene-1-thiol is C=C/C=C(\CCCS)C1=CC(C)CC1.
What is the InChIKey of (4E)-4-(3-methylcyclopenten-1-yl)hepta-4,6-diene-1-thiol?
The InChIKey is WASVSYAZSBARTD-LFYBBSHMSA-N. The full InChI is InChI=1S/C13H20S/c1-3-5-12(6-4-9-14)13-8-7-11(2)10-13/h3,5,10-11,14H,1,4,6-9H2,2H3/b12-5+.
What are the key properties of (4E)-4-(3-methylcyclopenten-1-yl)hepta-4,6-diene-1-thiol?
(4E)-4-(3-methylcyclopenten-1-yl)hepta-4,6-diene-1-thiol has a molecular weight of 208.37 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(3-methylcyclopenten-1-yl)hepta-4,6-diene-1-thiol is sourced from PubChem (CID 89228022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).