tert-butyl carbamate;2-(ethylsulfanylmethyl)-3-tritylsulfanylpyridine

C32H36N2O2S2 — CID 22726828

IUPACtert-butyl carbamate;2-(ethylsulfanylmethyl)-3-tritylsulfanylpyridine
SMILESCC(C)(C)OC(N)=O.CCSCc1ncccc1SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H25NS2.C5H11NO2/c1-2-29-21-25-26(19-12-20-28-25)30-27(22-13-6-3-7-14-22,23-15-8-4-9-16-23)24-17-10-5-11-18-24;1-5(2,3)8-4(6)7/h3-20H,2,21H2,1H3;1-3H3,(H2,6,7)
InChIKeyLOJOFSQNEZBOBK-UHFFFAOYSA-N
MW544.79 g/mol
LogP8.30
Rot. Bonds8

About tert-butyl carbamate;2-(ethylsulfanylmethyl)-3-tritylsulfanylpyridine

tert-butyl carbamate;2-(ethylsulfanylmethyl)-3-tritylsulfanylpyridine (PubChem CID 22726828) has the molecular formula C32H36N2O2S2 and a molecular weight of 544.79 g/mol. Its IUPAC name is tert-butyl carbamate;2-(ethylsulfanylmethyl)-3-tritylsulfanylpyridine.

Molecular Properties

Compound Nametert-butyl carbamate;2-(ethylsulfanylmethyl)-3-tritylsulfanylpyridine
PubChem CID22726828
Molecular FormulaC32H36N2O2S2
Molecular Weight544.79 g/mol
Exact Mass544.22
IUPAC Nametert-butyl carbamate;2-(ethylsulfanylmethyl)-3-tritylsulfanylpyridine
SMILESCC(C)(C)OC(N)=O.CCSCc1ncccc1SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H25NS2.C5H11NO2/c1-2-29-21-25-26(19-12-20-28-25)30-27(22-13-6-3-7-14-22,23-15-8-4-9-16-23)24-17-10-5-11-18-24;1-5(2,3)8-4(6)7/h3-20H,2,21H2,1H3;1-3H3,(H2,6,7)
InChIKeyLOJOFSQNEZBOBK-UHFFFAOYSA-N
XLogP8.30
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.79
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[3-[[2-(propylsulfanylmethyl)-3-pyridinyl]disulfanyl]-2-pyridinyl]methylsulfanyl]ethyl]carbamate
CID 58430351
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tert-butyl N-[2-[(3-tritylsulfanyl-4-pyridinyl)methylsulfanyl]ethyl]carbamate
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tert-butyl carbamate;pyridine-2-carboxamide
CID 175209186
2-phenylpropan-2-yl carbamate;propane
CID 175117543
tert-butyl carbamate;propylbenzene
CID 146635957
1,1-diphenylethyl carbamate
CID 20976713
tert-butyl carbamate;1-methyl-4-phenylbenzene
CID 174572065
tert-butyl (2S)-2-amino-3-tritylsulfanylpropanoate;hydrochloride
CID 131697882
benzoic acid;tert-butyl carbamate;methanethiol
CID 168913847
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(pyridin-2-ylmethylsulfanyl)propanoic acid
CID 66972690
tert-butyl N-[(2R)-2-amino-3-tritylsulfanylpropanoyl]carbamate
CID 57173848

Frequently Asked Questions

What is the IUPAC name of tert-butyl carbamate;2-(ethylsulfanylmethyl)-3-tritylsulfanylpyridine?
The IUPAC name of tert-butyl carbamate;2-(ethylsulfanylmethyl)-3-tritylsulfanylpyridine (CID 22726828) is tert-butyl carbamate;2-(ethylsulfanylmethyl)-3-tritylsulfanylpyridine.
What is the SMILES notation for tert-butyl carbamate;2-(ethylsulfanylmethyl)-3-tritylsulfanylpyridine?
The canonical SMILES for tert-butyl carbamate;2-(ethylsulfanylmethyl)-3-tritylsulfanylpyridine is CC(C)(C)OC(N)=O.CCSCc1ncccc1SC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl carbamate;2-(ethylsulfanylmethyl)-3-tritylsulfanylpyridine?
The InChIKey is LOJOFSQNEZBOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NS2.C5H11NO2/c1-2-29-21-25-26(19-12-20-28-25)30-27(22-13-6-3-7-14-22,23-15-8-4-9-16-23)24-17-10-5-11-18-24;1-5(2,3)8-4(6)7/h3-20H,2,21H2,1H3;1-3H3,(H2,6,7).
What are the key properties of tert-butyl carbamate;2-(ethylsulfanylmethyl)-3-tritylsulfanylpyridine?
tert-butyl carbamate;2-(ethylsulfanylmethyl)-3-tritylsulfanylpyridine has a molecular weight of 544.79 g/mol, XLogP of 8.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl carbamate;2-(ethylsulfanylmethyl)-3-tritylsulfanylpyridine is sourced from PubChem (CID 22726828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).