2-methoxy-1-nitro-4-propylsulfanylbenzene

C10H13NO3S — CID 15144725

IUPAC2-methoxy-1-nitro-4-propylsulfanylbenzene
SMILESCCCSc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C10H13NO3S/c1-3-6-15-8-4-5-9(11(12)13)10(7-8)14-2/h4-5,7H,3,6H2,1-2H3
InChIKeyRDNPAMSBWBLIRF-UHFFFAOYSA-N
MW227.28 g/mol
LogP3.11
Rot. Bonds5

About 2-methoxy-1-nitro-4-propylsulfanylbenzene

2-methoxy-1-nitro-4-propylsulfanylbenzene (PubChem CID 15144725) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 2-methoxy-1-nitro-4-propylsulfanylbenzene.

Molecular Properties

Compound Name2-methoxy-1-nitro-4-propylsulfanylbenzene
PubChem CID15144725
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name2-methoxy-1-nitro-4-propylsulfanylbenzene
SMILESCCCSc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C10H13NO3S/c1-3-6-15-8-4-5-9(11(12)13)10(7-8)14-2/h4-5,7H,3,6H2,1-2H3
InChIKeyRDNPAMSBWBLIRF-UHFFFAOYSA-N
XLogP3.11
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 53.11
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'}

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Related Compounds

4-(difluoromethylsulfanyl)-2-methoxy-1-nitrobenzene
CID 176906431
N-methyl-2-nitro-4-propylsulfanylaniline
CID 91622419
4-(3-methoxy-4-nitrophenyl)sulfanylphenol
CID 63675664
2-methoxy-5-propylsulfanylaniline
CID 97035009
4-(butoxymethyl)-2-methoxy-1-nitrobenzene
CID 91724481
2-(4-nitro-3-propoxyphenyl)sulfanylpropanoic acid
CID 63670399
1-O-ethyl 3-O-methyl 2-(3-methoxy-4-nitrophenyl)propanedioate
CID 168846436
5-(3-methoxypropylsulfanyl)-2-nitroaniline
CID 106752228
1-(3-methoxy-4-nitrophenyl)-3-methylsulfanylpropan-1-one
CID 104783510
5-(2-methoxyethylsulfanyl)-2-nitrobenzoic acid
CID 43445975
methyl 2-(3-methoxy-4-nitrophenyl)propanoate
CID 119092971
2-(3-methoxy-4-nitrophenoxy)ethanol
CID 66759614

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-nitro-4-propylsulfanylbenzene?
The IUPAC name of 2-methoxy-1-nitro-4-propylsulfanylbenzene (CID 15144725) is 2-methoxy-1-nitro-4-propylsulfanylbenzene.
What is the SMILES notation for 2-methoxy-1-nitro-4-propylsulfanylbenzene?
The canonical SMILES for 2-methoxy-1-nitro-4-propylsulfanylbenzene is CCCSc1ccc([N+](=O)[O-])c(OC)c1.
What is the InChIKey of 2-methoxy-1-nitro-4-propylsulfanylbenzene?
The InChIKey is RDNPAMSBWBLIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-3-6-15-8-4-5-9(11(12)13)10(7-8)14-2/h4-5,7H,3,6H2,1-2H3.
What are the key properties of 2-methoxy-1-nitro-4-propylsulfanylbenzene?
2-methoxy-1-nitro-4-propylsulfanylbenzene has a molecular weight of 227.28 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-nitro-4-propylsulfanylbenzene is sourced from PubChem (CID 15144725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).