4-propan-2-ylhepta-2,5-diene-4-thiol

C10H18S — CID 138701954

IUPAC4-propan-2-ylhepta-2,5-diene-4-thiol
SMILESCC=CC(S)(C=CC)C(C)C
InChIInChI=1S/C10H18S/c1-5-7-10(11,8-6-2)9(3)4/h5-9,11H,1-4H3
InChIKeyWGQXWUMCIRRTEG-UHFFFAOYSA-N
MW170.32 g/mol
LogP3.46
Rot. Bonds3

About 4-propan-2-ylhepta-2,5-diene-4-thiol

4-propan-2-ylhepta-2,5-diene-4-thiol (PubChem CID 138701954) has the molecular formula C10H18S and a molecular weight of 170.32 g/mol. Its IUPAC name is 4-propan-2-ylhepta-2,5-diene-4-thiol.

Molecular Properties

Compound Name4-propan-2-ylhepta-2,5-diene-4-thiol
PubChem CID138701954
Molecular FormulaC10H18S
Molecular Weight170.32 g/mol
Exact Mass170.11
IUPAC Name4-propan-2-ylhepta-2,5-diene-4-thiol
SMILESCC=CC(S)(C=CC)C(C)C
InChIInChI=1S/C10H18S/c1-5-7-10(11,8-6-2)9(3)4/h5-9,11H,1-4H3
InChIKeyWGQXWUMCIRRTEG-UHFFFAOYSA-N
XLogP3.46
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.32
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-ylhepta-2,5-diene-4-thiol?
The IUPAC name of 4-propan-2-ylhepta-2,5-diene-4-thiol (CID 138701954) is 4-propan-2-ylhepta-2,5-diene-4-thiol.
What is the SMILES notation for 4-propan-2-ylhepta-2,5-diene-4-thiol?
The canonical SMILES for 4-propan-2-ylhepta-2,5-diene-4-thiol is CC=CC(S)(C=CC)C(C)C.
What is the InChIKey of 4-propan-2-ylhepta-2,5-diene-4-thiol?
The InChIKey is WGQXWUMCIRRTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18S/c1-5-7-10(11,8-6-2)9(3)4/h5-9,11H,1-4H3.
What are the key properties of 4-propan-2-ylhepta-2,5-diene-4-thiol?
4-propan-2-ylhepta-2,5-diene-4-thiol has a molecular weight of 170.32 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylhepta-2,5-diene-4-thiol is sourced from PubChem (CID 138701954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).