4-hydroxysulfanyl-4-pentan-3-ylhepta-2,5-diene

C12H22OS — CID 155358601

IUPAC4-hydroxysulfanyl-4-pentan-3-ylhepta-2,5-diene
SMILESCC=CC(C=CC)(SO)C(CC)CC
InChIInChI=1S/C12H22OS/c1-5-9-12(14-13,10-6-2)11(7-3)8-4/h5-6,9-11,13H,7-8H2,1-4H3
InChIKeyXWMGKMMQGDYKQQ-UHFFFAOYSA-N
MW214.37 g/mol
LogP4.52
Rot. Bonds6

About 4-hydroxysulfanyl-4-pentan-3-ylhepta-2,5-diene

4-hydroxysulfanyl-4-pentan-3-ylhepta-2,5-diene (PubChem CID 155358601) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is 4-hydroxysulfanyl-4-pentan-3-ylhepta-2,5-diene.

Molecular Properties

Compound Name4-hydroxysulfanyl-4-pentan-3-ylhepta-2,5-diene
PubChem CID155358601
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC Name4-hydroxysulfanyl-4-pentan-3-ylhepta-2,5-diene
SMILESCC=CC(C=CC)(SO)C(CC)CC
InChIInChI=1S/C12H22OS/c1-5-9-12(14-13,10-6-2)11(7-3)8-4/h5-6,9-11,13H,7-8H2,1-4H3
InChIKeyXWMGKMMQGDYKQQ-UHFFFAOYSA-N
XLogP4.52
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 54.52
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-pentan-3-ylhepta-2,5-diene?
The IUPAC name of 4-hydroxysulfanyl-4-pentan-3-ylhepta-2,5-diene (CID 155358601) is 4-hydroxysulfanyl-4-pentan-3-ylhepta-2,5-diene.
What is the SMILES notation for 4-hydroxysulfanyl-4-pentan-3-ylhepta-2,5-diene?
The canonical SMILES for 4-hydroxysulfanyl-4-pentan-3-ylhepta-2,5-diene is CC=CC(C=CC)(SO)C(CC)CC.
What is the InChIKey of 4-hydroxysulfanyl-4-pentan-3-ylhepta-2,5-diene?
The InChIKey is XWMGKMMQGDYKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22OS/c1-5-9-12(14-13,10-6-2)11(7-3)8-4/h5-6,9-11,13H,7-8H2,1-4H3.
What are the key properties of 4-hydroxysulfanyl-4-pentan-3-ylhepta-2,5-diene?
4-hydroxysulfanyl-4-pentan-3-ylhepta-2,5-diene has a molecular weight of 214.37 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxysulfanyl-4-pentan-3-ylhepta-2,5-diene is sourced from PubChem (CID 155358601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).