S-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylidenepent-4-en-2-yl] benzenecarbothioate

C19H28O2SSi — CID 134982849

IUPACS-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylidenepent-4-en-2-yl] benzenecarbothioate
SMILESC=C(/C=C/O[Si](C)(C)C(C)(C)C)C(C)SC(=O)c1ccccc1
InChIInChI=1S/C19H28O2SSi/c1-15(13-14-21-23(6,7)19(3,4)5)16(2)22-18(20)17-11-9-8-10-12-17/h8-14,16H,1H2,2-7H3/b14-13+
InChIKeyNNOKVUGELLDMQD-BUHFOSPRSA-N
MW348.58 g/mol
LogP6.04
Rot. Bonds6

About S-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylidenepent-4-en-2-yl] benzenecarbothioate

S-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylidenepent-4-en-2-yl] benzenecarbothioate (PubChem CID 134982849) has the molecular formula C19H28O2SSi and a molecular weight of 348.58 g/mol. Its IUPAC name is S-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylidenepent-4-en-2-yl] benzenecarbothioate.

Molecular Properties

Compound NameS-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylidenepent-4-en-2-yl] benzenecarbothioate
PubChem CID134982849
Molecular FormulaC19H28O2SSi
Molecular Weight348.58 g/mol
Exact Mass348.16
IUPAC NameS-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylidenepent-4-en-2-yl] benzenecarbothioate
SMILESC=C(/C=C/O[Si](C)(C)C(C)(C)C)C(C)SC(=O)c1ccccc1
InChIInChI=1S/C19H28O2SSi/c1-15(13-14-21-23(6,7)19(3,4)5)16(2)22-18(20)17-11-9-8-10-12-17/h8-14,16H,1H2,2-7H3/b14-13+
InChIKeyNNOKVUGELLDMQD-BUHFOSPRSA-N
XLogP6.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.58
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylidenepent-4-en-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

propan-2-yl 2-benzoylsulfanylpropanoate
CID 71435819
tert-butyl-dimethyl-(2-phenylethenoxy)silane
CID 10466833
tert-butyl-dimethyl-[(Z)-1-phenylprop-1-enoxy]silane
CID 10377349
ethyl (Z)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenylprop-2-enoate
CID 11844681
[3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl] benzoate
CID 163284398
tert-butyl (E)-3-[tert-butyl(dimethyl)silyl]oxyprop-2-enoate
CID 102348097
tert-butyl-dimethyl-[(E,2S)-2-methyl-4-phenylpent-3-enoxy]silane
CID 134979892
S-phenyl (2S)-2-[tert-butyl(dimethyl)silyl]oxypropanethioate
CID 134886996
tert-butyl-dimethyl-(2-phenylmethoxyethenoxy)silane
CID 10468367
[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxypentyl] benzoate
CID 175572844
[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxobutyl] benzoate
CID 11438668
methyl (2R,3R)-3-benzoylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 131738318

Frequently Asked Questions

What is the IUPAC name of S-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylidenepent-4-en-2-yl] benzenecarbothioate?
The IUPAC name of S-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylidenepent-4-en-2-yl] benzenecarbothioate (CID 134982849) is S-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylidenepent-4-en-2-yl] benzenecarbothioate.
What is the SMILES notation for S-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylidenepent-4-en-2-yl] benzenecarbothioate?
The canonical SMILES for S-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylidenepent-4-en-2-yl] benzenecarbothioate is C=C(/C=C/O[Si](C)(C)C(C)(C)C)C(C)SC(=O)c1ccccc1.
What is the InChIKey of S-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylidenepent-4-en-2-yl] benzenecarbothioate?
The InChIKey is NNOKVUGELLDMQD-BUHFOSPRSA-N. The full InChI is InChI=1S/C19H28O2SSi/c1-15(13-14-21-23(6,7)19(3,4)5)16(2)22-18(20)17-11-9-8-10-12-17/h8-14,16H,1H2,2-7H3/b14-13+.
What are the key properties of S-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylidenepent-4-en-2-yl] benzenecarbothioate?
S-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylidenepent-4-en-2-yl] benzenecarbothioate has a molecular weight of 348.58 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylidenepent-4-en-2-yl] benzenecarbothioate is sourced from PubChem (CID 134982849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).