tert-butyl (Z)-3-tritylsulfanylprop-2-enoate

C26H26O2S — CID 5377061

IUPACtert-butyl (Z)-3-tritylsulfanylprop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C\SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26O2S/c1-25(2,3)28-24(27)19-20-29-26(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-20H,1-3H3/b20-19-
InChIKeyHAMUPVLPHPWVLS-VXPUYCOJSA-N
MW402.56 g/mol
LogP6.57
Rot. Bonds6

About tert-butyl (Z)-3-tritylsulfanylprop-2-enoate

tert-butyl (Z)-3-tritylsulfanylprop-2-enoate (PubChem CID 5377061) has the molecular formula C26H26O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is tert-butyl (Z)-3-tritylsulfanylprop-2-enoate.

Molecular Properties

Compound Nametert-butyl (Z)-3-tritylsulfanylprop-2-enoate
PubChem CID5377061
Molecular FormulaC26H26O2S
Molecular Weight402.56 g/mol
Exact Mass402.17
IUPAC Nametert-butyl (Z)-3-tritylsulfanylprop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C\SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26O2S/c1-25(2,3)28-24(27)19-20-29-26(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-20H,1-3H3/b20-19-
InChIKeyHAMUPVLPHPWVLS-VXPUYCOJSA-N
XLogP6.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (E)-5-phenylpent-2-en-4-ynoate
CID 102425562
(NE)-N-[(E)-4-tritylsulfanylbut-3-en-2-ylidene]hydroxylamine
CID 139757593
tert-butyl N-[(Z)-2-methyl-3-tritylsulfanylprop-2-enyl]carbamate
CID 139702121
N-[(Z)-2-tritylsulfanylethenyl]acetamide
CID 12620558
tert-butyl (2E,4Z)-4,5-diphenylpenta-2,4-dienoate
CID 56653095
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
ditrityl but-2-enedioate
CID 54115376
tert-butyl 3-methyl-2-oxo-3-phenylbutanoate
CID 158932795
tert-butyl (E)-4-fluoro-4-phenylbut-2-enoate
CID 135066206
2-phenylpropan-2-yl (Z)-4-tert-butylperoxy-4-oxobut-2-enoate
CID 175877677
2-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]acetic acid
CID 71623527
tert-butyl 3-(tritylsulfanylmethylidene)pyrrolidine-1-carboxylate
CID 139757516

Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z)-3-tritylsulfanylprop-2-enoate?
The IUPAC name of tert-butyl (Z)-3-tritylsulfanylprop-2-enoate (CID 5377061) is tert-butyl (Z)-3-tritylsulfanylprop-2-enoate.
What is the SMILES notation for tert-butyl (Z)-3-tritylsulfanylprop-2-enoate?
The canonical SMILES for tert-butyl (Z)-3-tritylsulfanylprop-2-enoate is CC(C)(C)OC(=O)/C=C\SC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (Z)-3-tritylsulfanylprop-2-enoate?
The InChIKey is HAMUPVLPHPWVLS-VXPUYCOJSA-N. The full InChI is InChI=1S/C26H26O2S/c1-25(2,3)28-24(27)19-20-29-26(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-20H,1-3H3/b20-19-.
What are the key properties of tert-butyl (Z)-3-tritylsulfanylprop-2-enoate?
tert-butyl (Z)-3-tritylsulfanylprop-2-enoate has a molecular weight of 402.56 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z)-3-tritylsulfanylprop-2-enoate is sourced from PubChem (CID 5377061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).