S-(3-hydroxy-3-phenylprop-1-en-2-yl) 2,4,6-tri(propan-2-yl)benzenecarbothioate

C25H32O2S — CID 12820140

IUPACS-(3-hydroxy-3-phenylprop-1-en-2-yl) 2,4,6-tri(propan-2-yl)benzenecarbothioate
SMILESC=C(SC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)C(O)c1ccccc1
InChIInChI=1S/C25H32O2S/c1-15(2)20-13-21(16(3)4)23(22(14-20)17(5)6)25(27)28-18(7)24(26)19-11-9-8-10-12-19/h8-17,24,26H,7H2,1-6H3
InChIKeyIGUDPMUDGMQKKL-UHFFFAOYSA-N
MW396.60 g/mol
LogP7.18
Rot. Bonds7

About S-(3-hydroxy-3-phenylprop-1-en-2-yl) 2,4,6-tri(propan-2-yl)benzenecarbothioate

S-(3-hydroxy-3-phenylprop-1-en-2-yl) 2,4,6-tri(propan-2-yl)benzenecarbothioate (PubChem CID 12820140) has the molecular formula C25H32O2S and a molecular weight of 396.60 g/mol. Its IUPAC name is S-(3-hydroxy-3-phenylprop-1-en-2-yl) 2,4,6-tri(propan-2-yl)benzenecarbothioate.

Molecular Properties

Compound NameS-(3-hydroxy-3-phenylprop-1-en-2-yl) 2,4,6-tri(propan-2-yl)benzenecarbothioate
PubChem CID12820140
Molecular FormulaC25H32O2S
Molecular Weight396.60 g/mol
Exact Mass396.21
IUPAC NameS-(3-hydroxy-3-phenylprop-1-en-2-yl) 2,4,6-tri(propan-2-yl)benzenecarbothioate
SMILESC=C(SC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)C(O)c1ccccc1
InChIInChI=1S/C25H32O2S/c1-15(2)20-13-21(16(3)4)23(22(14-20)17(5)6)25(27)28-18(7)24(26)19-11-9-8-10-12-19/h8-17,24,26H,7H2,1-6H3
InChIKeyIGUDPMUDGMQKKL-UHFFFAOYSA-N
XLogP7.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.60
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-(3-hydroxy-3-phenylprop-1-en-2-yl) 2,4,6-tri(propan-2-yl)benzenecarbothioate 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-2-phenylethyl) 2,4,6-tri(propan-2-yl)benzoate
CID 25271023
1-hydroxy-3-methyl-1-phenylbut-3-en-2-one
CID 15667859
acetic acid;cumene
CID 172767405
lithium;2-methanidylpropane;phosphanyl-[2,4,6-tri(propan-2-yl)phenyl]methanone
CID 174463953
(2S)-2-amino-3-methylbutanoic acid;2-hydroxy-2-phenylacetic acid
CID 67781255
2-[2,5-di(propan-2-yl)phenyl]-2-hydroxyacetic acid
CID 117345122
cumene;hydrogen peroxide
CID 21225480
lithium;hydride;(2-phosphanylphenyl)-[2,4,6-tri(propan-2-yl)phenyl]methanone
CID 173244480
1-phenyl-2-[2,4,6-tri(propan-2-yl)phenyl]ethanone
CID 13297027
[(1S)-1-deuterio-2-phenylethyl] 2,4,6-tri(propan-2-yl)benzoate
CID 25266136
(2R)-2-hydroxy-2-phenylacetic acid
CID 139040954
2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-hydroxyacetic acid
CID 11019130

Frequently Asked Questions

What is the IUPAC name of S-(3-hydroxy-3-phenylprop-1-en-2-yl) 2,4,6-tri(propan-2-yl)benzenecarbothioate?
The IUPAC name of S-(3-hydroxy-3-phenylprop-1-en-2-yl) 2,4,6-tri(propan-2-yl)benzenecarbothioate (CID 12820140) is S-(3-hydroxy-3-phenylprop-1-en-2-yl) 2,4,6-tri(propan-2-yl)benzenecarbothioate.
What is the SMILES notation for S-(3-hydroxy-3-phenylprop-1-en-2-yl) 2,4,6-tri(propan-2-yl)benzenecarbothioate?
The canonical SMILES for S-(3-hydroxy-3-phenylprop-1-en-2-yl) 2,4,6-tri(propan-2-yl)benzenecarbothioate is C=C(SC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)C(O)c1ccccc1.
What is the InChIKey of S-(3-hydroxy-3-phenylprop-1-en-2-yl) 2,4,6-tri(propan-2-yl)benzenecarbothioate?
The InChIKey is IGUDPMUDGMQKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O2S/c1-15(2)20-13-21(16(3)4)23(22(14-20)17(5)6)25(27)28-18(7)24(26)19-11-9-8-10-12-19/h8-17,24,26H,7H2,1-6H3.
What are the key properties of S-(3-hydroxy-3-phenylprop-1-en-2-yl) 2,4,6-tri(propan-2-yl)benzenecarbothioate?
S-(3-hydroxy-3-phenylprop-1-en-2-yl) 2,4,6-tri(propan-2-yl)benzenecarbothioate has a molecular weight of 396.60 g/mol, XLogP of 7.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-hydroxy-3-phenylprop-1-en-2-yl) 2,4,6-tri(propan-2-yl)benzenecarbothioate is sourced from PubChem (CID 12820140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).