1-butylsulfanyl-2-nitrobenzene

C10H13NO2S — CID 12646349

IUPAC1-butylsulfanyl-2-nitrobenzene
SMILESCCCCSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H13NO2S/c1-2-3-8-14-10-7-5-4-6-9(10)11(12)13/h4-7H,2-3,8H2,1H3
InChIKeySTKJVCQEEIFWQC-UHFFFAOYSA-N
MW211.29 g/mol
LogP3.49
Rot. Bonds5

About 1-butylsulfanyl-2-nitrobenzene

1-butylsulfanyl-2-nitrobenzene (PubChem CID 12646349) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is 1-butylsulfanyl-2-nitrobenzene.

Molecular Properties

Compound Name1-butylsulfanyl-2-nitrobenzene
PubChem CID12646349
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name1-butylsulfanyl-2-nitrobenzene
SMILESCCCCSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H13NO2S/c1-2-3-8-14-10-7-5-4-6-9(10)11(12)13/h4-7H,2-3,8H2,1H3
InChIKeySTKJVCQEEIFWQC-UHFFFAOYSA-N
XLogP3.49
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

5-(2-nitrophenyl)sulfanylpentanoic acid
CID 43439334
1-nitro-2-[6-(4-nitrophenyl)sulfanylhexylsulfanyl]benzene
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N-methyl-4-(2-nitrophenyl)sulfanylbutan-2-amine
CID 64610742
3-butylsulfanyl-2-nitroaniline
CID 11042431
2-iodo-1-nitro-3-propylsulfanylbenzene
CID 101002993
N'-hydroxy-5-(2-nitrophenyl)sulfanylpentanimidamide
CID 54966345
1-(2-nitrophenyl)sulfanylpropan-2-one
CID 822986
3-nitro-2-octylsulfanylpyridine
CID 174979790
1-(2-nitrophenyl)sulfanyl-N-propylpropan-2-amine
CID 64610735
1-tert-butylsulfanyl-2-nitrobenzene
CID 15655967
2-butylsulfanyl-5-nitroaniline
CID 62508477
1-[3-(2,4-dinitrophenyl)sulfanylpropylsulfanyl]-2,4-dinitrobenzene
CID 3460056

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfanyl-2-nitrobenzene?
The IUPAC name of 1-butylsulfanyl-2-nitrobenzene (CID 12646349) is 1-butylsulfanyl-2-nitrobenzene.
What is the SMILES notation for 1-butylsulfanyl-2-nitrobenzene?
The canonical SMILES for 1-butylsulfanyl-2-nitrobenzene is CCCCSc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-butylsulfanyl-2-nitrobenzene?
The InChIKey is STKJVCQEEIFWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-2-3-8-14-10-7-5-4-6-9(10)11(12)13/h4-7H,2-3,8H2,1H3.
What are the key properties of 1-butylsulfanyl-2-nitrobenzene?
1-butylsulfanyl-2-nitrobenzene has a molecular weight of 211.29 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfanyl-2-nitrobenzene is sourced from PubChem (CID 12646349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).