(Z,5S,8R)-8-ethyl-7-(4-methylphenyl)sulfinyldodec-6-en-5-ol

C21H34O2S — CID 102376299

IUPAC(Z,5S,8R)-8-ethyl-7-(4-methylphenyl)sulfinyldodec-6-en-5-ol
SMILESCCCC[C@@H](CC)/C(=C/[C@@H](O)CCCC)S(=O)c1ccc(C)cc1
InChIInChI=1S/C21H34O2S/c1-5-8-10-18(7-3)21(16-19(22)11-9-6-2)24(23)20-14-12-17(4)13-15-20/h12-16,18-19,22H,5-11H2,1-4H3/b21-16-/t18-,19+,24?/m1/s1
InChIKeyDIOLPTSPSLJASD-QFKNWCTNSA-N
MW350.57 g/mol
LogP5.75
Rot. Bonds11

About (Z,5S,8R)-8-ethyl-7-(4-methylphenyl)sulfinyldodec-6-en-5-ol

(Z,5S,8R)-8-ethyl-7-(4-methylphenyl)sulfinyldodec-6-en-5-ol (PubChem CID 102376299) has the molecular formula C21H34O2S and a molecular weight of 350.57 g/mol. Its IUPAC name is (Z,5S,8R)-8-ethyl-7-(4-methylphenyl)sulfinyldodec-6-en-5-ol.

Molecular Properties

Compound Name(Z,5S,8R)-8-ethyl-7-(4-methylphenyl)sulfinyldodec-6-en-5-ol
PubChem CID102376299
Molecular FormulaC21H34O2S
Molecular Weight350.57 g/mol
Exact Mass350.23
IUPAC Name(Z,5S,8R)-8-ethyl-7-(4-methylphenyl)sulfinyldodec-6-en-5-ol
SMILESCCCC[C@@H](CC)/C(=C/[C@@H](O)CCCC)S(=O)c1ccc(C)cc1
InChIInChI=1S/C21H34O2S/c1-5-8-10-18(7-3)21(16-19(22)11-9-6-2)24(23)20-14-12-17(4)13-15-20/h12-16,18-19,22H,5-11H2,1-4H3/b21-16-/t18-,19+,24?/m1/s1
InChIKeyDIOLPTSPSLJASD-QFKNWCTNSA-N
XLogP5.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.57
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (Z,5S,8R)-8-ethyl-7-(4-methylphenyl)sulfinyldodec-6-en-5-ol?
The IUPAC name of (Z,5S,8R)-8-ethyl-7-(4-methylphenyl)sulfinyldodec-6-en-5-ol (CID 102376299) is (Z,5S,8R)-8-ethyl-7-(4-methylphenyl)sulfinyldodec-6-en-5-ol.
What is the SMILES notation for (Z,5S,8R)-8-ethyl-7-(4-methylphenyl)sulfinyldodec-6-en-5-ol?
The canonical SMILES for (Z,5S,8R)-8-ethyl-7-(4-methylphenyl)sulfinyldodec-6-en-5-ol is CCCC[C@@H](CC)/C(=C/[C@@H](O)CCCC)S(=O)c1ccc(C)cc1.
What is the InChIKey of (Z,5S,8R)-8-ethyl-7-(4-methylphenyl)sulfinyldodec-6-en-5-ol?
The InChIKey is DIOLPTSPSLJASD-QFKNWCTNSA-N. The full InChI is InChI=1S/C21H34O2S/c1-5-8-10-18(7-3)21(16-19(22)11-9-6-2)24(23)20-14-12-17(4)13-15-20/h12-16,18-19,22H,5-11H2,1-4H3/b21-16-/t18-,19+,24?/m1/s1.
What are the key properties of (Z,5S,8R)-8-ethyl-7-(4-methylphenyl)sulfinyldodec-6-en-5-ol?
(Z,5S,8R)-8-ethyl-7-(4-methylphenyl)sulfinyldodec-6-en-5-ol has a molecular weight of 350.57 g/mol, XLogP of 5.75, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,5S,8R)-8-ethyl-7-(4-methylphenyl)sulfinyldodec-6-en-5-ol is sourced from PubChem (CID 102376299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).