1-nitro-4-propan-2-ylsulfanyloxybenzene

C9H11NO3S — CID 163659691

IUPAC1-nitro-4-propan-2-ylsulfanyloxybenzene
SMILESCC(C)SOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H11NO3S/c1-7(2)14-13-9-5-3-8(4-6-9)10(11)12/h3-7H,1-2H3
InChIKeyITHXUJPRGNPRCM-UHFFFAOYSA-N
MW213.26 g/mol
LogP3.03
Rot. Bonds4

About 1-nitro-4-propan-2-ylsulfanyloxybenzene

1-nitro-4-propan-2-ylsulfanyloxybenzene (PubChem CID 163659691) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is 1-nitro-4-propan-2-ylsulfanyloxybenzene.

Molecular Properties

Compound Name1-nitro-4-propan-2-ylsulfanyloxybenzene
PubChem CID163659691
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC Name1-nitro-4-propan-2-ylsulfanyloxybenzene
SMILESCC(C)SOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H11NO3S/c1-7(2)14-13-9-5-3-8(4-6-9)10(11)12/h3-7H,1-2H3
InChIKeyITHXUJPRGNPRCM-UHFFFAOYSA-N
XLogP3.03
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-chloroethanol;1-methoxy-4-nitrobenzene
CID 145362894
1-nitro-4-(5-propan-2-ylsulfanylpentoxy)benzene
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1-nitro-4-(propan-2-yldisulfanyl)benzene
CID 25001881
(1R)-1-[4-(4-nitrophenoxy)phenyl]ethanamine
CID 78938194
(2S)-2-(4-nitrophenoxy)propanoic acid
CID 7922614
CID 153008841
CID 153008841
trihydroxy-(4-nitrophenoxy)phosphanium
CID 70832943
4-methoxy-N-[(1R)-1-(4-nitrophenyl)ethyl]aniline
CID 101388869
bis(ethenyl)-[1-(4-nitrophenoxy)ethyl]silane
CID 154117111
(2R)-2-methyl-2-(4-nitrophenoxy)oxirane
CID 141098468
[(2S)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate
CID 138719949
[(2R)-3-methylbutan-2-yl] (4-nitrophenyl) carbonate
CID 138719095

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-propan-2-ylsulfanyloxybenzene?
The IUPAC name of 1-nitro-4-propan-2-ylsulfanyloxybenzene (CID 163659691) is 1-nitro-4-propan-2-ylsulfanyloxybenzene.
What is the SMILES notation for 1-nitro-4-propan-2-ylsulfanyloxybenzene?
The canonical SMILES for 1-nitro-4-propan-2-ylsulfanyloxybenzene is CC(C)SOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-nitro-4-propan-2-ylsulfanyloxybenzene?
The InChIKey is ITHXUJPRGNPRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-7(2)14-13-9-5-3-8(4-6-9)10(11)12/h3-7H,1-2H3.
What are the key properties of 1-nitro-4-propan-2-ylsulfanyloxybenzene?
1-nitro-4-propan-2-ylsulfanyloxybenzene has a molecular weight of 213.26 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-propan-2-ylsulfanyloxybenzene is sourced from PubChem (CID 163659691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).