(2Z)-6-(benzenesulfinyl)octa-2,6,7-trien-1-ol

C14H16O2S — CID 11195996

IUPAC(2Z)-6-(benzenesulfinyl)octa-2,6,7-trien-1-ol
SMILESC=C=C(CC/C=C\CO)S(=O)c1ccccc1
InChIInChI=1S/C14H16O2S/c1-2-13(9-7-4-8-12-15)17(16)14-10-5-3-6-11-14/h3-6,8,10-11,15H,1,7,9,12H2/b8-4-
InChIKeyXSKWKFAUJZAOPH-YWEYNIOJSA-N
MW248.35 g/mol
LogP2.79
Rot. Bonds6

About (2Z)-6-(benzenesulfinyl)octa-2,6,7-trien-1-ol

(2Z)-6-(benzenesulfinyl)octa-2,6,7-trien-1-ol (PubChem CID 11195996) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is (2Z)-6-(benzenesulfinyl)octa-2,6,7-trien-1-ol.

Molecular Properties

Compound Name(2Z)-6-(benzenesulfinyl)octa-2,6,7-trien-1-ol
PubChem CID11195996
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC Name(2Z)-6-(benzenesulfinyl)octa-2,6,7-trien-1-ol
SMILESC=C=C(CC/C=C\CO)S(=O)c1ccccc1
InChIInChI=1S/C14H16O2S/c1-2-13(9-7-4-8-12-15)17(16)14-10-5-3-6-11-14/h3-6,8,10-11,15H,1,7,9,12H2/b8-4-
InChIKeyXSKWKFAUJZAOPH-YWEYNIOJSA-N
XLogP2.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(Phenylthio)ethanol
CID 69685
2-(Phenylsulfonyl)ethanol
CID 30202
(Z)-3,4-bis(benzenesulfonyl)but-2-en-1-ol
CID 5389617
3-(Phenylsulfanyl)propan-1-ol
CID 5155841
10-(Benzenesulfonyl)deca-2,8-diyn-1-ol
CID 10062817
2-Propanol, 1-(phenylsulfonyl)-, (S)-
CID 11127286
11-(Benzenesulfonyl)undeca-2,9-diyn-1-ol
CID 44326840
9-(Benzenesulfonyl)nona-2,7-diyn-1-ol
CID 44326929
1-(Benzenesulfonyl)propan-2-ol
CID 547258
(2E)-2-Methyl-4-(phenylthio)-2-buten-1-ol
CID 11159875
1-(Phenylsulfinyl)propan-2-ol
CID 12619450
2-[(4-Fluorophenyl)sulfonyl]ethanol
CID 2759144

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-(benzenesulfinyl)octa-2,6,7-trien-1-ol?
The IUPAC name of (2Z)-6-(benzenesulfinyl)octa-2,6,7-trien-1-ol (CID 11195996) is (2Z)-6-(benzenesulfinyl)octa-2,6,7-trien-1-ol.
What is the SMILES notation for (2Z)-6-(benzenesulfinyl)octa-2,6,7-trien-1-ol?
The canonical SMILES for (2Z)-6-(benzenesulfinyl)octa-2,6,7-trien-1-ol is C=C=C(CC/C=C\CO)S(=O)c1ccccc1.
What is the InChIKey of (2Z)-6-(benzenesulfinyl)octa-2,6,7-trien-1-ol?
The InChIKey is XSKWKFAUJZAOPH-YWEYNIOJSA-N. The full InChI is InChI=1S/C14H16O2S/c1-2-13(9-7-4-8-12-15)17(16)14-10-5-3-6-11-14/h3-6,8,10-11,15H,1,7,9,12H2/b8-4-.
What are the key properties of (2Z)-6-(benzenesulfinyl)octa-2,6,7-trien-1-ol?
(2Z)-6-(benzenesulfinyl)octa-2,6,7-trien-1-ol has a molecular weight of 248.35 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-(benzenesulfinyl)octa-2,6,7-trien-1-ol is sourced from PubChem (CID 11195996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).