tert-butyl N-[2-(1,3-dithian-2-yl)phenyl]-N-methylcarbamate

C16H23NO2S2 — CID 135080135

IUPACtert-butyl N-[2-(1,3-dithian-2-yl)phenyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccccc1C1SCCCS1
InChIInChI=1S/C16H23NO2S2/c1-16(2,3)19-15(18)17(4)13-9-6-5-8-12(13)14-20-10-7-11-21-14/h5-6,8-9,14H,7,10-11H2,1-4H3
InChIKeyVZMSFURIZQURJQ-UHFFFAOYSA-N
MW325.50 g/mol
LogP4.93
Rot. Bonds2

About tert-butyl N-[2-(1,3-dithian-2-yl)phenyl]-N-methylcarbamate

tert-butyl N-[2-(1,3-dithian-2-yl)phenyl]-N-methylcarbamate (PubChem CID 135080135) has the molecular formula C16H23NO2S2 and a molecular weight of 325.50 g/mol. Its IUPAC name is tert-butyl N-[2-(1,3-dithian-2-yl)phenyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(1,3-dithian-2-yl)phenyl]-N-methylcarbamate
PubChem CID135080135
Molecular FormulaC16H23NO2S2
Molecular Weight325.50 g/mol
Exact Mass325.12
IUPAC Nametert-butyl N-[2-(1,3-dithian-2-yl)phenyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1ccccc1C1SCCCS1
InChIInChI=1S/C16H23NO2S2/c1-16(2,3)19-15(18)17(4)13-9-6-5-8-12(13)14-20-10-7-11-21-14/h5-6,8-9,14H,7,10-11H2,1-4H3
InChIKeyVZMSFURIZQURJQ-UHFFFAOYSA-N
XLogP4.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[[(2-chloroacetyl)amino]methyl]phenyl]-N-methylcarbamate
CID 166430200
methyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]thiophene-2-carboxylate
CID 141364554
tert-butyl N-[1-(4-methoxycyclohexyl)-2-oxo-3-pyridinyl]-N-methylcarbamate
CID 146560509
tert-butyl N-[2-(12-hydroxydodecoxymethyl)phenyl]-N-methylcarbamate
CID 10598289
tert-butyl N-(1-adamantyl)-N-phenylcarbamate
CID 135063861
tert-butyl N,N-bis(2-bromophenyl)carbamate
CID 101464564
tert-butyl N-[2-(hydroxymethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121232071
tert-butyl N-methyl-N-(4-oxo-2-sulfanylidene-1,9-dihydropyrimido[4,5-b]indol-8-yl)carbamate
CID 66551098
tert-butyl N-methyl-N-(3-methylisoquinolin-5-yl)carbamate
CID 155583435
tert-butyl N-[[2-(2-hydroxyphenyl)cyclopropyl]methyl]-N-methylcarbamate
CID 139469615
tert-butyl N-(4-fluoro-2-methylphenyl)-N-methylcarbamate
CID 150785471
tert-butyl N-[2-(bromomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121232067

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(1,3-dithian-2-yl)phenyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-(1,3-dithian-2-yl)phenyl]-N-methylcarbamate (CID 135080135) is tert-butyl N-[2-(1,3-dithian-2-yl)phenyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(1,3-dithian-2-yl)phenyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-(1,3-dithian-2-yl)phenyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1ccccc1C1SCCCS1.
What is the InChIKey of tert-butyl N-[2-(1,3-dithian-2-yl)phenyl]-N-methylcarbamate?
The InChIKey is VZMSFURIZQURJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S2/c1-16(2,3)19-15(18)17(4)13-9-6-5-8-12(13)14-20-10-7-11-21-14/h5-6,8-9,14H,7,10-11H2,1-4H3.
What are the key properties of tert-butyl N-[2-(1,3-dithian-2-yl)phenyl]-N-methylcarbamate?
tert-butyl N-[2-(1,3-dithian-2-yl)phenyl]-N-methylcarbamate has a molecular weight of 325.50 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(1,3-dithian-2-yl)phenyl]-N-methylcarbamate is sourced from PubChem (CID 135080135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).