(E)-1,1,1-tris(phenylsulfanyl)pent-3-en-2-ol

C23H22OS3 — CID 13234738

IUPAC(E)-1,1,1-tris(phenylsulfanyl)pent-3-en-2-ol
SMILESC/C=C/C(O)C(Sc1ccccc1)(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C23H22OS3/c1-2-12-22(24)23(25-19-13-6-3-7-14-19,26-20-15-8-4-9-16-20)27-21-17-10-5-11-18-21/h2-18,22,24H,1H3/b12-2+
InChIKeyMZTBZWQPNGHOTF-SWGQDTFXSA-N
MW410.63 g/mol
LogP6.95
Rot. Bonds8

About (E)-1,1,1-tris(phenylsulfanyl)pent-3-en-2-ol

(E)-1,1,1-tris(phenylsulfanyl)pent-3-en-2-ol (PubChem CID 13234738) has the molecular formula C23H22OS3 and a molecular weight of 410.63 g/mol. Its IUPAC name is (E)-1,1,1-tris(phenylsulfanyl)pent-3-en-2-ol.

Molecular Properties

Compound Name(E)-1,1,1-tris(phenylsulfanyl)pent-3-en-2-ol
PubChem CID13234738
Molecular FormulaC23H22OS3
Molecular Weight410.63 g/mol
Exact Mass410.08
IUPAC Name(E)-1,1,1-tris(phenylsulfanyl)pent-3-en-2-ol
SMILESC/C=C/C(O)C(Sc1ccccc1)(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C23H22OS3/c1-2-12-22(24)23(25-19-13-6-3-7-14-19,26-20-15-8-4-9-16-20)27-21-17-10-5-11-18-21/h2-18,22,24H,1H3/b12-2+
InChIKeyMZTBZWQPNGHOTF-SWGQDTFXSA-N
XLogP6.95
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.63
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E)-1,1,1-tris(phenylsulfanyl)pent-3-en-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

((2-Hydroxy-3-(phenylsulfanyl)propyl)sulfanyl)benzene
CID 12671306
(Z)-2,3-bis(phenylsulfanyl)prop-2-en-1-ol
CID 11173397
3-Methyl-1,1-bis(phenylsulfanyl)butan-2-ol
CID 12499756
2,5-Dimethyl-4,4-bis(phenylsulfanyl)hexan-3-ol
CID 13452344
Bis(phenylsulfanyl) propan-2-ol
CID 87775610
2,2-Difluoropropan-1-ol;triphenylsulfanium
CID 157590881
1,1,1,3,3-Pentafluoropropan-2-ol;triphenylsulfanium
CID 159105203
3,3-Di(phenylthio)hexan-2-ol
CID 11067121
(2R,3E,5E)-1-phenylsulfanylhepta-3,5-dien-2-ol
CID 11572083
1,1-Bis(phenylsulfanyl)butan-2-ol
CID 12236118
(E)-3-phenylsulfanylbut-2-en-1-ol
CID 12685461
2,2,2-Tris(phenylsulfanyl)ethanol
CID 15103366

Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-tris(phenylsulfanyl)pent-3-en-2-ol?
The IUPAC name of (E)-1,1,1-tris(phenylsulfanyl)pent-3-en-2-ol (CID 13234738) is (E)-1,1,1-tris(phenylsulfanyl)pent-3-en-2-ol.
What is the SMILES notation for (E)-1,1,1-tris(phenylsulfanyl)pent-3-en-2-ol?
The canonical SMILES for (E)-1,1,1-tris(phenylsulfanyl)pent-3-en-2-ol is C/C=C/C(O)C(Sc1ccccc1)(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of (E)-1,1,1-tris(phenylsulfanyl)pent-3-en-2-ol?
The InChIKey is MZTBZWQPNGHOTF-SWGQDTFXSA-N. The full InChI is InChI=1S/C23H22OS3/c1-2-12-22(24)23(25-19-13-6-3-7-14-19,26-20-15-8-4-9-16-20)27-21-17-10-5-11-18-21/h2-18,22,24H,1H3/b12-2+.
What are the key properties of (E)-1,1,1-tris(phenylsulfanyl)pent-3-en-2-ol?
(E)-1,1,1-tris(phenylsulfanyl)pent-3-en-2-ol has a molecular weight of 410.63 g/mol, XLogP of 6.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-tris(phenylsulfanyl)pent-3-en-2-ol is sourced from PubChem (CID 13234738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).