4-hydroxysulfanyl-4-methylhepta-2,5-diene

C8H14OS — CID 129259699

IUPAC4-hydroxysulfanyl-4-methylhepta-2,5-diene
SMILESCC=CC(C)(C=CC)SO
InChIInChI=1S/C8H14OS/c1-4-6-8(3,10-9)7-5-2/h4-7,9H,1-3H3
InChIKeyQGEUWSQRFVUFMG-UHFFFAOYSA-N
MW158.27 g/mol
LogP3.10
Rot. Bonds3

About 4-hydroxysulfanyl-4-methylhepta-2,5-diene

4-hydroxysulfanyl-4-methylhepta-2,5-diene (PubChem CID 129259699) has the molecular formula C8H14OS and a molecular weight of 158.27 g/mol. Its IUPAC name is 4-hydroxysulfanyl-4-methylhepta-2,5-diene.

Molecular Properties

Compound Name4-hydroxysulfanyl-4-methylhepta-2,5-diene
PubChem CID129259699
Molecular FormulaC8H14OS
Molecular Weight158.27 g/mol
Exact Mass158.08
IUPAC Name4-hydroxysulfanyl-4-methylhepta-2,5-diene
SMILESCC=CC(C)(C=CC)SO
InChIInChI=1S/C8H14OS/c1-4-6-8(3,10-9)7-5-2/h4-7,9H,1-3H3
InChIKeyQGEUWSQRFVUFMG-UHFFFAOYSA-N
XLogP3.10
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.27
LogP ≤ 53.10
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-hydroxysulfanyl-4-methylhepta-2,5-diene?
The IUPAC name of 4-hydroxysulfanyl-4-methylhepta-2,5-diene (CID 129259699) is 4-hydroxysulfanyl-4-methylhepta-2,5-diene.
What is the SMILES notation for 4-hydroxysulfanyl-4-methylhepta-2,5-diene?
The canonical SMILES for 4-hydroxysulfanyl-4-methylhepta-2,5-diene is CC=CC(C)(C=CC)SO.
What is the InChIKey of 4-hydroxysulfanyl-4-methylhepta-2,5-diene?
The InChIKey is QGEUWSQRFVUFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS/c1-4-6-8(3,10-9)7-5-2/h4-7,9H,1-3H3.
What are the key properties of 4-hydroxysulfanyl-4-methylhepta-2,5-diene?
4-hydroxysulfanyl-4-methylhepta-2,5-diene has a molecular weight of 158.27 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxysulfanyl-4-methylhepta-2,5-diene is sourced from PubChem (CID 129259699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).