S-(2-methyl-1-phenylbut-3-en-2-yl) benzenecarbothioate

C18H18OS — CID 71500495

IUPACS-(2-methyl-1-phenylbut-3-en-2-yl) benzenecarbothioate
SMILESC=CC(C)(Cc1ccccc1)SC(=O)c1ccccc1
InChIInChI=1S/C18H18OS/c1-3-18(2,14-15-10-6-4-7-11-15)20-17(19)16-12-8-5-9-13-16/h3-13H,1,14H2,2H3
InChIKeyUYZKBZKJJAJDES-UHFFFAOYSA-N
MW282.41 g/mol
LogP4.75
Rot. Bonds5

About S-(2-methyl-1-phenylbut-3-en-2-yl) benzenecarbothioate

S-(2-methyl-1-phenylbut-3-en-2-yl) benzenecarbothioate (PubChem CID 71500495) has the molecular formula C18H18OS and a molecular weight of 282.41 g/mol. Its IUPAC name is S-(2-methyl-1-phenylbut-3-en-2-yl) benzenecarbothioate.

Molecular Properties

Compound NameS-(2-methyl-1-phenylbut-3-en-2-yl) benzenecarbothioate
PubChem CID71500495
Molecular FormulaC18H18OS
Molecular Weight282.41 g/mol
Exact Mass282.11
IUPAC NameS-(2-methyl-1-phenylbut-3-en-2-yl) benzenecarbothioate
SMILESC=CC(C)(Cc1ccccc1)SC(=O)c1ccccc1
InChIInChI=1S/C18H18OS/c1-3-18(2,14-15-10-6-4-7-11-15)20-17(19)16-12-8-5-9-13-16/h3-13H,1,14H2,2H3
InChIKeyUYZKBZKJJAJDES-UHFFFAOYSA-N
XLogP4.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-benzyl-2-methylbut-3-enoic acid
CID 93234010
(E)-4,4-dimethyl-5-phenylpent-2-enoic acid
CID 22261491
2,2-dimethyl-1,3-diphenylpropan-1-one
CID 12892486
(2R)-2-hydroxy-2-methyl-3-phenylpropanamide
CID 11389739
2-benzyl-2-hydroxybut-3-enoic acid
CID 101385573
4-amino-3-benzyl-4-methylpent-1-en-3-ol;hydrochloride
CID 173170134
2,2-dimethyl-1-phenylbut-3-en-1-one
CID 569795
ethylbenzene;1-phenylprop-2-en-1-one
CID 174476898
2-amino-2-benzylbut-3-enoic acid
CID 10976314
3,3-dimethyl-1-phenylpent-4-en-1-one
CID 14397690
3-benzyl-3-ethenylhex-5-en-2-one
CID 101401737
2-acetylsulfanyl-2-methyl-3-phenylpropanoic acid
CID 19764761

Frequently Asked Questions

What is the IUPAC name of S-(2-methyl-1-phenylbut-3-en-2-yl) benzenecarbothioate?
The IUPAC name of S-(2-methyl-1-phenylbut-3-en-2-yl) benzenecarbothioate (CID 71500495) is S-(2-methyl-1-phenylbut-3-en-2-yl) benzenecarbothioate.
What is the SMILES notation for S-(2-methyl-1-phenylbut-3-en-2-yl) benzenecarbothioate?
The canonical SMILES for S-(2-methyl-1-phenylbut-3-en-2-yl) benzenecarbothioate is C=CC(C)(Cc1ccccc1)SC(=O)c1ccccc1.
What is the InChIKey of S-(2-methyl-1-phenylbut-3-en-2-yl) benzenecarbothioate?
The InChIKey is UYZKBZKJJAJDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18OS/c1-3-18(2,14-15-10-6-4-7-11-15)20-17(19)16-12-8-5-9-13-16/h3-13H,1,14H2,2H3.
What are the key properties of S-(2-methyl-1-phenylbut-3-en-2-yl) benzenecarbothioate?
S-(2-methyl-1-phenylbut-3-en-2-yl) benzenecarbothioate has a molecular weight of 282.41 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-methyl-1-phenylbut-3-en-2-yl) benzenecarbothioate is sourced from PubChem (CID 71500495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).