[[3-(3-hydroxypropoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamic acid

C12H16N2O7S — CID 135346563

IUPAC[[3-(3-hydroxypropoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamic acid
SMILESCS(=O)(Cc1cc(OCCCO)cc([N+](=O)[O-])c1)=NC(=O)O
InChIInChI=1S/C12H16N2O7S/c1-22(20,13-12(16)17)8-9-5-10(14(18)19)7-11(6-9)21-4-2-3-15/h5-7,15H,2-4,8H2,1H3,(H,16,17)
InChIKeyHIEPCRPVRLYYSE-UHFFFAOYSA-N
MW332.33 g/mol
LogP1.63
Rot. Bonds7

About [[3-(3-hydroxypropoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamic acid

[[3-(3-hydroxypropoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamic acid (PubChem CID 135346563) has the molecular formula C12H16N2O7S and a molecular weight of 332.33 g/mol. Its IUPAC name is [[3-(3-hydroxypropoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamic acid.

Molecular Properties

Compound Name[[3-(3-hydroxypropoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamic acid
PubChem CID135346563
Molecular FormulaC12H16N2O7S
Molecular Weight332.33 g/mol
Exact Mass332.07
IUPAC Name[[3-(3-hydroxypropoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamic acid
SMILESCS(=O)(Cc1cc(OCCCO)cc([N+](=O)[O-])c1)=NC(=O)O
InChIInChI=1S/C12H16N2O7S/c1-22(20,13-12(16)17)8-9-5-10(14(18)19)7-11(6-9)21-4-2-3-15/h5-7,15H,2-4,8H2,1H3,(H,16,17)
InChIKeyHIEPCRPVRLYYSE-UHFFFAOYSA-N
XLogP1.63
TPSA139.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-hydroxypropoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 142438628
tert-butyl N-[[3-(4-hydroxybutoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 140918521
3-(3-methoxy-5-nitrophenoxy)propan-1-ol
CID 178030483
[3-(2-methoxyethoxy)-5-nitrophenyl]methanol
CID 177331610
tert-butyl N-[[3-[(2S)-4-hydroxybutan-2-yl]oxy-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 172547749
tert-butyl N-[[3-(4-hydroxybutoxy)-5-nitrosophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 155052124
propan-2-yl N-[[3-(hydroxyamino)-5-(4-hydroxybutoxy)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 129022717
2-[(3-methoxy-5-nitrophenyl)methylsulfonyl]butanoic acid
CID 104539577
methyl 5-[3-[[(S)-methylsulfinyl]methyl]-5-nitrophenoxy]pentanoate
CID 135346558
3-(3-ethoxy-5-nitrophenoxy)propan-1-amine
CID 80744007
3-[(3-methoxy-5-nitrophenyl)methyl-propan-2-ylamino]propan-1-ol
CID 81165975
6-[(3-methoxy-5-nitrophenyl)methylamino]hexan-1-ol
CID 107851695

Frequently Asked Questions

What is the IUPAC name of [[3-(3-hydroxypropoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamic acid?
The IUPAC name of [[3-(3-hydroxypropoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamic acid (CID 135346563) is [[3-(3-hydroxypropoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamic acid.
What is the SMILES notation for [[3-(3-hydroxypropoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamic acid?
The canonical SMILES for [[3-(3-hydroxypropoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamic acid is CS(=O)(Cc1cc(OCCCO)cc([N+](=O)[O-])c1)=NC(=O)O.
What is the InChIKey of [[3-(3-hydroxypropoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamic acid?
The InChIKey is HIEPCRPVRLYYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O7S/c1-22(20,13-12(16)17)8-9-5-10(14(18)19)7-11(6-9)21-4-2-3-15/h5-7,15H,2-4,8H2,1H3,(H,16,17).
What are the key properties of [[3-(3-hydroxypropoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamic acid?
[[3-(3-hydroxypropoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamic acid has a molecular weight of 332.33 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-(3-hydroxypropoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamic acid is sourced from PubChem (CID 135346563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).