(E)-1-(2-tert-butylsulfanylphenyl)-3-methyl-2-phenylpent-1-en-3-ol

C22H28OS — CID 10925866

IUPAC(E)-1-(2-tert-butylsulfanylphenyl)-3-methyl-2-phenylpent-1-en-3-ol
SMILESCCC(C)(O)/C(=C/c1ccccc1SC(C)(C)C)c1ccccc1
InChIInChI=1S/C22H28OS/c1-6-22(5,23)19(17-12-8-7-9-13-17)16-18-14-10-11-15-20(18)24-21(2,3)4/h7-16,23H,6H2,1-5H3/b19-16+
InChIKeyDTWVSETZDCIKOX-KNTRCKAVSA-N
MW340.53 g/mol
LogP6.28
Rot. Bonds5

About (E)-1-(2-tert-butylsulfanylphenyl)-3-methyl-2-phenylpent-1-en-3-ol

(E)-1-(2-tert-butylsulfanylphenyl)-3-methyl-2-phenylpent-1-en-3-ol (PubChem CID 10925866) has the molecular formula C22H28OS and a molecular weight of 340.53 g/mol. Its IUPAC name is (E)-1-(2-tert-butylsulfanylphenyl)-3-methyl-2-phenylpent-1-en-3-ol.

Molecular Properties

Compound Name(E)-1-(2-tert-butylsulfanylphenyl)-3-methyl-2-phenylpent-1-en-3-ol
PubChem CID10925866
Molecular FormulaC22H28OS
Molecular Weight340.53 g/mol
Exact Mass340.19
IUPAC Name(E)-1-(2-tert-butylsulfanylphenyl)-3-methyl-2-phenylpent-1-en-3-ol
SMILESCCC(C)(O)/C(=C/c1ccccc1SC(C)(C)C)c1ccccc1
InChIInChI=1S/C22H28OS/c1-6-22(5,23)19(17-12-8-7-9-13-17)16-18-14-10-11-15-20(18)24-21(2,3)4/h7-16,23H,6H2,1-5H3/b19-16+
InChIKeyDTWVSETZDCIKOX-KNTRCKAVSA-N
XLogP6.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.53
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-tert-butylsulfanylphenyl)-2-methylprop-2-enoic acid
CID 170872977
(E)-3-(2-tert-butylsulfanylphenyl)-2-methyl-1-phenylprop-2-en-1-ol
CID 10892349
1-tert-butylsulfanyl-2-ethenylbenzene
CID 58851200
(Z)-3-(2-tert-butylsulfanylphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 134101387
1-(2-tert-butylsulfanylphenyl)-N-[3-[(2-tert-butylsulfanylphenyl)methylideneamino]-2,2-dimethylpropyl]methanimine
CID 67981669
(2-tert-butylsulfanylphenyl)methanol
CID 63814106
(Z)-2-iodo-3-methyl-1-phenylsulfanylpent-1-en-3-ol
CID 11359552
(1S)-1-(2-tert-butylsulfanylphenyl)propan-1-ol
CID 103960688
(2-ethoxy-3-phenylpent-3-en-2-yl)-oxosilane
CID 154296941
benzoic acid;3-ethyl-2,4,4-trimethylhexane-2,3-diol
CID 69209460
N-(3-methylpentan-3-yl)-1-phenylethane-1,2-diamine
CID 146442812
methyl (2R)-2-[[(2S)-2-hydroxy-2-methylbutanoyl]amino]-2-phenylacetate
CID 10778083

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-tert-butylsulfanylphenyl)-3-methyl-2-phenylpent-1-en-3-ol?
The IUPAC name of (E)-1-(2-tert-butylsulfanylphenyl)-3-methyl-2-phenylpent-1-en-3-ol (CID 10925866) is (E)-1-(2-tert-butylsulfanylphenyl)-3-methyl-2-phenylpent-1-en-3-ol.
What is the SMILES notation for (E)-1-(2-tert-butylsulfanylphenyl)-3-methyl-2-phenylpent-1-en-3-ol?
The canonical SMILES for (E)-1-(2-tert-butylsulfanylphenyl)-3-methyl-2-phenylpent-1-en-3-ol is CCC(C)(O)/C(=C/c1ccccc1SC(C)(C)C)c1ccccc1.
What is the InChIKey of (E)-1-(2-tert-butylsulfanylphenyl)-3-methyl-2-phenylpent-1-en-3-ol?
The InChIKey is DTWVSETZDCIKOX-KNTRCKAVSA-N. The full InChI is InChI=1S/C22H28OS/c1-6-22(5,23)19(17-12-8-7-9-13-17)16-18-14-10-11-15-20(18)24-21(2,3)4/h7-16,23H,6H2,1-5H3/b19-16+.
What are the key properties of (E)-1-(2-tert-butylsulfanylphenyl)-3-methyl-2-phenylpent-1-en-3-ol?
(E)-1-(2-tert-butylsulfanylphenyl)-3-methyl-2-phenylpent-1-en-3-ol has a molecular weight of 340.53 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-tert-butylsulfanylphenyl)-3-methyl-2-phenylpent-1-en-3-ol is sourced from PubChem (CID 10925866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).