1-nitro-4-(5-propan-2-ylsulfanylpentoxy)benzene

C14H21NO3S — CID 2232581

IUPAC1-nitro-4-(5-propan-2-ylsulfanylpentoxy)benzene
SMILESCC(C)SCCCCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H21NO3S/c1-12(2)19-11-5-3-4-10-18-14-8-6-13(7-9-14)15(16)17/h6-9,12H,3-5,10-11H2,1-2H3
InChIKeyLNFVMPXHXKDZFW-UHFFFAOYSA-N
MW283.39 g/mol
LogP4.29
Rot. Bonds9

About 1-nitro-4-(5-propan-2-ylsulfanylpentoxy)benzene

1-nitro-4-(5-propan-2-ylsulfanylpentoxy)benzene (PubChem CID 2232581) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 1-nitro-4-(5-propan-2-ylsulfanylpentoxy)benzene.

Molecular Properties

Compound Name1-nitro-4-(5-propan-2-ylsulfanylpentoxy)benzene
PubChem CID2232581
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name1-nitro-4-(5-propan-2-ylsulfanylpentoxy)benzene
SMILESCC(C)SCCCCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H21NO3S/c1-12(2)19-11-5-3-4-10-18-14-8-6-13(7-9-14)15(16)17/h6-9,12H,3-5,10-11H2,1-2H3
InChIKeyLNFVMPXHXKDZFW-UHFFFAOYSA-N
XLogP4.29
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-nitro-4-octadecoxybenzene
CID 4258205
1-iodo-4-(5-propan-2-ylsulfanylpentoxy)benzene
CID 2843459
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CID 2063669
1-nitro-4-[4-(4-octoxyphenyl)buta-1,3-diynyl]benzene
CID 10022348
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688
formic acid;1-hexoxy-4-nitrobenzene
CID 171658812
methyl 10-(4-nitrophenoxy)decanoate
CID 100972359
(4-nitrophenyl)-[4-[8-[4-[(4-nitrophenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 102425996
8-(4-nitrophenoxy)octyl methanesulfonate
CID 177068019
propan-2-yl 6-(4-nitrophenoxy)-2-oxohexanoate
CID 18370961
1-nitro-4-[1-(4-octoxyphenyl)ethenyl]benzene
CID 19835485
1-(3-iodopropoxy)-4-nitrobenzene
CID 15675890

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-(5-propan-2-ylsulfanylpentoxy)benzene?
The IUPAC name of 1-nitro-4-(5-propan-2-ylsulfanylpentoxy)benzene (CID 2232581) is 1-nitro-4-(5-propan-2-ylsulfanylpentoxy)benzene.
What is the SMILES notation for 1-nitro-4-(5-propan-2-ylsulfanylpentoxy)benzene?
The canonical SMILES for 1-nitro-4-(5-propan-2-ylsulfanylpentoxy)benzene is CC(C)SCCCCCOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-nitro-4-(5-propan-2-ylsulfanylpentoxy)benzene?
The InChIKey is LNFVMPXHXKDZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-12(2)19-11-5-3-4-10-18-14-8-6-13(7-9-14)15(16)17/h6-9,12H,3-5,10-11H2,1-2H3.
What are the key properties of 1-nitro-4-(5-propan-2-ylsulfanylpentoxy)benzene?
1-nitro-4-(5-propan-2-ylsulfanylpentoxy)benzene has a molecular weight of 283.39 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-(5-propan-2-ylsulfanylpentoxy)benzene is sourced from PubChem (CID 2232581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).