1-cyclopentyl-3-sulfanyloctan-3-ol;methyl (Z)-hept-5-enoate

C21H40O3S — CID 142123069

IUPAC1-cyclopentyl-3-sulfanyloctan-3-ol;methyl (Z)-hept-5-enoate
SMILESC/C=C\CCCC(=O)OC.CCCCCC(O)(S)CCC1CCCC1
InChIInChI=1S/C13H26OS.C8H14O2/c1-2-3-6-10-13(14,15)11-9-12-7-4-5-8-12;1-3-4-5-6-7-8(9)10-2/h12,14-15H,2-11H2,1H3;3-4H,5-7H2,1-2H3/b;4-3-
InChIKeyQHBYIQHTOMRKFF-QGAMPUOQSA-N
MW372.62 g/mol
LogP6.06
Rot. Bonds11

About 1-cyclopentyl-3-sulfanyloctan-3-ol;methyl (Z)-hept-5-enoate

1-cyclopentyl-3-sulfanyloctan-3-ol;methyl (Z)-hept-5-enoate (PubChem CID 142123069) has the molecular formula C21H40O3S and a molecular weight of 372.62 g/mol. Its IUPAC name is 1-cyclopentyl-3-sulfanyloctan-3-ol;methyl (Z)-hept-5-enoate.

Molecular Properties

Compound Name1-cyclopentyl-3-sulfanyloctan-3-ol;methyl (Z)-hept-5-enoate
PubChem CID142123069
Molecular FormulaC21H40O3S
Molecular Weight372.62 g/mol
Exact Mass372.27
IUPAC Name1-cyclopentyl-3-sulfanyloctan-3-ol;methyl (Z)-hept-5-enoate
SMILESC/C=C\CCCC(=O)OC.CCCCCC(O)(S)CCC1CCCC1
InChIInChI=1S/C13H26OS.C8H14O2/c1-2-3-6-10-13(14,15)11-9-12-7-4-5-8-12;1-3-4-5-6-7-8(9)10-2/h12,14-15H,2-11H2,1H3;3-4H,5-7H2,1-2H3/b;4-3-
InChIKeyQHBYIQHTOMRKFF-QGAMPUOQSA-N
XLogP6.06
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.62
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 1-cyclopentyl-3-sulfanyloctan-3-ol;methyl (Z)-hept-5-enoate?
The IUPAC name of 1-cyclopentyl-3-sulfanyloctan-3-ol;methyl (Z)-hept-5-enoate (CID 142123069) is 1-cyclopentyl-3-sulfanyloctan-3-ol;methyl (Z)-hept-5-enoate.
What is the SMILES notation for 1-cyclopentyl-3-sulfanyloctan-3-ol;methyl (Z)-hept-5-enoate?
The canonical SMILES for 1-cyclopentyl-3-sulfanyloctan-3-ol;methyl (Z)-hept-5-enoate is C/C=C\CCCC(=O)OC.CCCCCC(O)(S)CCC1CCCC1.
What is the InChIKey of 1-cyclopentyl-3-sulfanyloctan-3-ol;methyl (Z)-hept-5-enoate?
The InChIKey is QHBYIQHTOMRKFF-QGAMPUOQSA-N. The full InChI is InChI=1S/C13H26OS.C8H14O2/c1-2-3-6-10-13(14,15)11-9-12-7-4-5-8-12;1-3-4-5-6-7-8(9)10-2/h12,14-15H,2-11H2,1H3;3-4H,5-7H2,1-2H3/b;4-3-.
What are the key properties of 1-cyclopentyl-3-sulfanyloctan-3-ol;methyl (Z)-hept-5-enoate?
1-cyclopentyl-3-sulfanyloctan-3-ol;methyl (Z)-hept-5-enoate has a molecular weight of 372.62 g/mol, XLogP of 6.06, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-sulfanyloctan-3-ol;methyl (Z)-hept-5-enoate is sourced from PubChem (CID 142123069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).