2-(trityloxymethyl)benzenethiol

C26H22OS — CID 70041301

IUPAC2-(trityloxymethyl)benzenethiol
SMILESSc1ccccc1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H22OS/c28-25-19-11-10-12-21(25)20-27-26(22-13-4-1-5-14-22,23-15-6-2-7-16-23)24-17-8-3-9-18-24/h1-19,28H,20H2
InChIKeyVKVFHCMBBLUGPP-UHFFFAOYSA-N
MW382.53 g/mol
LogP6.48
Rot. Bonds6

About 2-(trityloxymethyl)benzenethiol

2-(trityloxymethyl)benzenethiol (PubChem CID 70041301) has the molecular formula C26H22OS and a molecular weight of 382.53 g/mol. Its IUPAC name is 2-(trityloxymethyl)benzenethiol.

Molecular Properties

Compound Name2-(trityloxymethyl)benzenethiol
PubChem CID70041301
Molecular FormulaC26H22OS
Molecular Weight382.53 g/mol
Exact Mass382.14
IUPAC Name2-(trityloxymethyl)benzenethiol
SMILESSc1ccccc1COC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H22OS/c28-25-19-11-10-12-21(25)20-27-26(22-13-4-1-5-14-22,23-15-6-2-7-16-23)24-17-8-3-9-18-24/h1-19,28H,20H2
InChIKeyVKVFHCMBBLUGPP-UHFFFAOYSA-N
XLogP6.48
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-propyl-4-(trityloxymethyl)benzene
CID 129275643
trityloxymethanamine
CID 59526425
1,5-ditrityloxypentan-3-ol
CID 140507927
2-phenylmethoxy-3-trityloxypropan-1-olate
CID 140661134
[diphenyl(2-phenylmethoxyethoxy)methyl]benzene
CID 99938038
5-(trityloxymethyl)-1,3-benzodioxole
CID 86212660
5-(trityloxymethyl)-3,4-dihydro-2H-pyrrole
CID 135006700
3-[4-(trityloxymethyl)phenyl]propan-1-ol
CID 10884059
(2S)-1-phenylmethoxy-3-trityloxypropan-2-ol
CID 11582634
4-trityloxybutane-1,3-diol
CID 14027583
1,4-ditrityloxybutan-2-ol
CID 13443283
(2S,3S)-3-hydroxy-8-naphthalen-1-yl-2-(trityloxymethyl)octanoic acid
CID 10257188

Frequently Asked Questions

What is the IUPAC name of 2-(trityloxymethyl)benzenethiol?
The IUPAC name of 2-(trityloxymethyl)benzenethiol (CID 70041301) is 2-(trityloxymethyl)benzenethiol.
What is the SMILES notation for 2-(trityloxymethyl)benzenethiol?
The canonical SMILES for 2-(trityloxymethyl)benzenethiol is Sc1ccccc1COC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(trityloxymethyl)benzenethiol?
The InChIKey is VKVFHCMBBLUGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22OS/c28-25-19-11-10-12-21(25)20-27-26(22-13-4-1-5-14-22,23-15-6-2-7-16-23)24-17-8-3-9-18-24/h1-19,28H,20H2.
What are the key properties of 2-(trityloxymethyl)benzenethiol?
2-(trityloxymethyl)benzenethiol has a molecular weight of 382.53 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trityloxymethyl)benzenethiol is sourced from PubChem (CID 70041301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).