4-methyl-2-nitro-1-propylsulfanylbenzene

C10H13NO2S — CID 58521833

IUPAC4-methyl-2-nitro-1-propylsulfanylbenzene
SMILESCCCSc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13NO2S/c1-3-6-14-10-5-4-8(2)7-9(10)11(12)13/h4-5,7H,3,6H2,1-2H3
InChIKeySYFBDOWLEINTDO-UHFFFAOYSA-N
MW211.29 g/mol
LogP3.41
Rot. Bonds4

About 4-methyl-2-nitro-1-propylsulfanylbenzene

4-methyl-2-nitro-1-propylsulfanylbenzene (PubChem CID 58521833) has the molecular formula C10H13NO2S and a molecular weight of 211.29 g/mol. Its IUPAC name is 4-methyl-2-nitro-1-propylsulfanylbenzene.

Molecular Properties

Compound Name4-methyl-2-nitro-1-propylsulfanylbenzene
PubChem CID58521833
Molecular FormulaC10H13NO2S
Molecular Weight211.29 g/mol
Exact Mass211.07
IUPAC Name4-methyl-2-nitro-1-propylsulfanylbenzene
SMILESCCCSc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13NO2S/c1-3-6-14-10-5-4-8(2)7-9(10)11(12)13/h4-5,7H,3,6H2,1-2H3
InChIKeySYFBDOWLEINTDO-UHFFFAOYSA-N
XLogP3.41
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methyl-2-nitrophenyl)sulfanylethanol
CID 43446267
1-(3-chloropropylsulfanyl)-4-methyl-2-nitrobenzene
CID 66113438
1-benzylsulfanyl-4-methyl-2-nitrobenzene
CID 59110956
1,4-dimethyl-2-nitrobenzene
CID 20849377
4-methyl-2-nitrophenolate
CID 6989903
1-[3-(2,4-dinitrophenyl)sulfanylpropylsulfanyl]-2,4-dinitrobenzene
CID 3460056
3-nitro-4-pentylsulfanylbenzoic acid
CID 70306198
2-iodo-1-nitro-3-propylsulfanylbenzene
CID 101002993
sodium 4-methyl-2-nitrophenolate
CID 12989561
4-hexadecylsulfanyl-3-nitrobenzenesulfonyl chloride
CID 172969540
1-butan-2-yl-4-methyl-2-nitrobenzene
CID 58516403
1-butylsulfanyl-2-nitrobenzene
CID 12646349

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-nitro-1-propylsulfanylbenzene?
The IUPAC name of 4-methyl-2-nitro-1-propylsulfanylbenzene (CID 58521833) is 4-methyl-2-nitro-1-propylsulfanylbenzene.
What is the SMILES notation for 4-methyl-2-nitro-1-propylsulfanylbenzene?
The canonical SMILES for 4-methyl-2-nitro-1-propylsulfanylbenzene is CCCSc1ccc(C)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-2-nitro-1-propylsulfanylbenzene?
The InChIKey is SYFBDOWLEINTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2S/c1-3-6-14-10-5-4-8(2)7-9(10)11(12)13/h4-5,7H,3,6H2,1-2H3.
What are the key properties of 4-methyl-2-nitro-1-propylsulfanylbenzene?
4-methyl-2-nitro-1-propylsulfanylbenzene has a molecular weight of 211.29 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-nitro-1-propylsulfanylbenzene is sourced from PubChem (CID 58521833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).