tert-butyl N-[[3-(3-hydroxypropoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate

C16H24N2O7S — CID 142438628

IUPACtert-butyl N-[[3-(3-hydroxypropoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCC(C)(C)OC(=O)N=S(C)(=O)Cc1cc(OCCCO)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H24N2O7S/c1-16(2,3)25-15(20)17-26(4,23)11-12-8-13(18(21)22)10-14(9-12)24-7-5-6-19/h8-10,19H,5-7,11H2,1-4H3
InChIKeyVKBOCGKXTLSILM-UHFFFAOYSA-N
MW388.44 g/mol
LogP2.89
Rot. Bonds7

About tert-butyl N-[[3-(3-hydroxypropoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate

tert-butyl N-[[3-(3-hydroxypropoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 142438628) has the molecular formula C16H24N2O7S and a molecular weight of 388.44 g/mol. Its IUPAC name is tert-butyl N-[[3-(3-hydroxypropoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(3-hydroxypropoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
PubChem CID142438628
Molecular FormulaC16H24N2O7S
Molecular Weight388.44 g/mol
Exact Mass388.13
IUPAC Nametert-butyl N-[[3-(3-hydroxypropoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCC(C)(C)OC(=O)N=S(C)(=O)Cc1cc(OCCCO)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H24N2O7S/c1-16(2,3)25-15(20)17-26(4,23)11-12-8-13(18(21)22)10-14(9-12)24-7-5-6-19/h8-10,19H,5-7,11H2,1-4H3
InChIKeyVKBOCGKXTLSILM-UHFFFAOYSA-N
XLogP2.89
TPSA128.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[3-(4-hydroxybutoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 140918521
[[3-(3-hydroxypropoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamic acid
CID 135346563
tert-butyl N-[[3-[(2S)-4-hydroxybutan-2-yl]oxy-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 172547749
tert-butyl N-[[3-amino-5-(4-hydroxybutoxy)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 171621705
tert-butyl N-[[3-(4-hydroxybutoxy)-5-nitrosophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 155052124
3-(3-methoxy-5-nitrophenoxy)propan-1-ol
CID 178030483
[3-(2-methoxyethoxy)-5-nitrophenyl]methanol
CID 177331610
propan-2-yl N-[[3-(hydroxyamino)-5-(4-hydroxybutoxy)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 129022717
tert-butyl N-[[3-[4-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluorophenoxy]butyl-(2-nitrophenyl)sulfonylamino]-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 129023305
tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate
CID 21077618
tert-butyl N-[[3-amino-5-[4-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoroanilino]butoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 129023717
methyl 5-[3-[[(S)-methylsulfinyl]methyl]-5-nitrophenoxy]pentanoate
CID 135346558

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(3-hydroxypropoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
The IUPAC name of tert-butyl N-[[3-(3-hydroxypropoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate (CID 142438628) is tert-butyl N-[[3-(3-hydroxypropoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(3-hydroxypropoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
The canonical SMILES for tert-butyl N-[[3-(3-hydroxypropoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate is CC(C)(C)OC(=O)N=S(C)(=O)Cc1cc(OCCCO)cc([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl N-[[3-(3-hydroxypropoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is VKBOCGKXTLSILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O7S/c1-16(2,3)25-15(20)17-26(4,23)11-12-8-13(18(21)22)10-14(9-12)24-7-5-6-19/h8-10,19H,5-7,11H2,1-4H3.
What are the key properties of tert-butyl N-[[3-(3-hydroxypropoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
tert-butyl N-[[3-(3-hydroxypropoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 388.44 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(3-hydroxypropoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 142438628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).