(Z,1S)-2-(4-methylphenyl)sulfinyl-1-phenylhept-2-en-1-ol

C20H24O2S — CID 101210456

IUPAC(Z,1S)-2-(4-methylphenyl)sulfinyl-1-phenylhept-2-en-1-ol
SMILESCCCC/C=C(/[C@@H](O)c1ccccc1)S(=O)c1ccc(C)cc1
InChIInChI=1S/C20H24O2S/c1-3-4-6-11-19(20(21)17-9-7-5-8-10-17)23(22)18-14-12-16(2)13-15-18/h5,7-15,20-21H,3-4,6H2,1-2H3/b19-11-/t20-,23?/m0/s1
InChIKeyCSWHEIVYGKUNPE-RVNPEDBGSA-N
MW328.48 g/mol
LogP4.91
Rot. Bonds7

About (Z,1S)-2-(4-methylphenyl)sulfinyl-1-phenylhept-2-en-1-ol

(Z,1S)-2-(4-methylphenyl)sulfinyl-1-phenylhept-2-en-1-ol (PubChem CID 101210456) has the molecular formula C20H24O2S and a molecular weight of 328.48 g/mol. Its IUPAC name is (Z,1S)-2-(4-methylphenyl)sulfinyl-1-phenylhept-2-en-1-ol.

Molecular Properties

Compound Name(Z,1S)-2-(4-methylphenyl)sulfinyl-1-phenylhept-2-en-1-ol
PubChem CID101210456
Molecular FormulaC20H24O2S
Molecular Weight328.48 g/mol
Exact Mass328.15
IUPAC Name(Z,1S)-2-(4-methylphenyl)sulfinyl-1-phenylhept-2-en-1-ol
SMILESCCCC/C=C(/[C@@H](O)c1ccccc1)S(=O)c1ccc(C)cc1
InChIInChI=1S/C20H24O2S/c1-3-4-6-11-19(20(21)17-9-7-5-8-10-17)23(22)18-14-12-16(2)13-15-18/h5,7-15,20-21H,3-4,6H2,1-2H3/b19-11-/t20-,23?/m0/s1
InChIKeyCSWHEIVYGKUNPE-RVNPEDBGSA-N
XLogP4.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,1S)-2-(4-methylphenyl)sulfinyl-1-phenylhept-2-en-1-ol?
The IUPAC name of (Z,1S)-2-(4-methylphenyl)sulfinyl-1-phenylhept-2-en-1-ol (CID 101210456) is (Z,1S)-2-(4-methylphenyl)sulfinyl-1-phenylhept-2-en-1-ol.
What is the SMILES notation for (Z,1S)-2-(4-methylphenyl)sulfinyl-1-phenylhept-2-en-1-ol?
The canonical SMILES for (Z,1S)-2-(4-methylphenyl)sulfinyl-1-phenylhept-2-en-1-ol is CCCC/C=C(/[C@@H](O)c1ccccc1)S(=O)c1ccc(C)cc1.
What is the InChIKey of (Z,1S)-2-(4-methylphenyl)sulfinyl-1-phenylhept-2-en-1-ol?
The InChIKey is CSWHEIVYGKUNPE-RVNPEDBGSA-N. The full InChI is InChI=1S/C20H24O2S/c1-3-4-6-11-19(20(21)17-9-7-5-8-10-17)23(22)18-14-12-16(2)13-15-18/h5,7-15,20-21H,3-4,6H2,1-2H3/b19-11-/t20-,23?/m0/s1.
What are the key properties of (Z,1S)-2-(4-methylphenyl)sulfinyl-1-phenylhept-2-en-1-ol?
(Z,1S)-2-(4-methylphenyl)sulfinyl-1-phenylhept-2-en-1-ol has a molecular weight of 328.48 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,1S)-2-(4-methylphenyl)sulfinyl-1-phenylhept-2-en-1-ol is sourced from PubChem (CID 101210456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).