(4-nitrophenyl) N-(1-sulfanylbutyl)carbamate

C11H14N2O4S — CID 57179008

IUPAC(4-nitrophenyl) N-(1-sulfanylbutyl)carbamate
SMILESCCCC(S)NC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O4S/c1-2-3-10(18)12-11(14)17-9-6-4-8(5-7-9)13(15)16/h4-7,10,18H,2-3H2,1H3,(H,12,14)
InChIKeySLHUHNVSSJZLAI-UHFFFAOYSA-N
MW270.31 g/mol
LogP2.74
Rot. Bonds5

About (4-nitrophenyl) N-(1-sulfanylbutyl)carbamate

(4-nitrophenyl) N-(1-sulfanylbutyl)carbamate (PubChem CID 57179008) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is (4-nitrophenyl) N-(1-sulfanylbutyl)carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-(1-sulfanylbutyl)carbamate
PubChem CID57179008
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name(4-nitrophenyl) N-(1-sulfanylbutyl)carbamate
SMILESCCCC(S)NC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O4S/c1-2-3-10(18)12-11(14)17-9-6-4-8(5-7-9)13(15)16/h4-7,10,18H,2-3H2,1H3,(H,12,14)
InChIKeySLHUHNVSSJZLAI-UHFFFAOYSA-N
XLogP2.74
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 91173474
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(4-nitrophenyl) 2-propyloctanoate
CID 151106755
(4-nitrophenyl) 2-ethylhexanoate
CID 86186278
(4-nitrophenyl) N-[[4-[[(4-nitrophenoxy)carbonylamino]methyl]phenyl]methyl]carbamate
CID 57126958
acetic acid;(4-nitrophenyl) hydrogen carbonate
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(4-nitrophenyl) N-(2-methylsulfanylethyl)carbamate
CID 86123043
(4-nitrophenyl) 2-(4-nitrophenyl)hexanoate
CID 151237012
henicosan-11-yl (4-nitrophenyl) carbonate
CID 177314956
(4-nitrophenyl) tetratriacontan-17-yl carbonate
CID 58391317
1-hexan-3-yloxy-4-nitrobenzene
CID 147757571
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(4-nitrophenoxy)acetate
CID 7769987

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-(1-sulfanylbutyl)carbamate?
The IUPAC name of (4-nitrophenyl) N-(1-sulfanylbutyl)carbamate (CID 57179008) is (4-nitrophenyl) N-(1-sulfanylbutyl)carbamate.
What is the SMILES notation for (4-nitrophenyl) N-(1-sulfanylbutyl)carbamate?
The canonical SMILES for (4-nitrophenyl) N-(1-sulfanylbutyl)carbamate is CCCC(S)NC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) N-(1-sulfanylbutyl)carbamate?
The InChIKey is SLHUHNVSSJZLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-2-3-10(18)12-11(14)17-9-6-4-8(5-7-9)13(15)16/h4-7,10,18H,2-3H2,1H3,(H,12,14).
What are the key properties of (4-nitrophenyl) N-(1-sulfanylbutyl)carbamate?
(4-nitrophenyl) N-(1-sulfanylbutyl)carbamate has a molecular weight of 270.31 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-(1-sulfanylbutyl)carbamate is sourced from PubChem (CID 57179008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).