4-ethyl-4-hydroxysulfanylhepta-2,5-diene

C9H16OS — CID 129225992

IUPAC4-ethyl-4-hydroxysulfanylhepta-2,5-diene
SMILESCC=CC(C=CC)(CC)SO
InChIInChI=1S/C9H16OS/c1-4-7-9(6-3,11-10)8-5-2/h4-5,7-8,10H,6H2,1-3H3
InChIKeyPYBSZSUPRJJBAW-UHFFFAOYSA-N
MW172.29 g/mol
LogP3.49
Rot. Bonds4

About 4-ethyl-4-hydroxysulfanylhepta-2,5-diene

4-ethyl-4-hydroxysulfanylhepta-2,5-diene (PubChem CID 129225992) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is 4-ethyl-4-hydroxysulfanylhepta-2,5-diene.

Molecular Properties

Compound Name4-ethyl-4-hydroxysulfanylhepta-2,5-diene
PubChem CID129225992
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Name4-ethyl-4-hydroxysulfanylhepta-2,5-diene
SMILESCC=CC(C=CC)(CC)SO
InChIInChI=1S/C9H16OS/c1-4-7-9(6-3,11-10)8-5-2/h4-5,7-8,10H,6H2,1-3H3
InChIKeyPYBSZSUPRJJBAW-UHFFFAOYSA-N
XLogP3.49
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-hydroxysulfanylhepta-2,5-diene?
The IUPAC name of 4-ethyl-4-hydroxysulfanylhepta-2,5-diene (CID 129225992) is 4-ethyl-4-hydroxysulfanylhepta-2,5-diene.
What is the SMILES notation for 4-ethyl-4-hydroxysulfanylhepta-2,5-diene?
The canonical SMILES for 4-ethyl-4-hydroxysulfanylhepta-2,5-diene is CC=CC(C=CC)(CC)SO.
What is the InChIKey of 4-ethyl-4-hydroxysulfanylhepta-2,5-diene?
The InChIKey is PYBSZSUPRJJBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16OS/c1-4-7-9(6-3,11-10)8-5-2/h4-5,7-8,10H,6H2,1-3H3.
What are the key properties of 4-ethyl-4-hydroxysulfanylhepta-2,5-diene?
4-ethyl-4-hydroxysulfanylhepta-2,5-diene has a molecular weight of 172.29 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-hydroxysulfanylhepta-2,5-diene is sourced from PubChem (CID 129225992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).