1-(3-chloro-2-methylpropyl)sulfanyl-3-methoxy-5-nitrobenzene

C11H14ClNO3S — CID 80737439

IUPAC1-(3-chloro-2-methylpropyl)sulfanyl-3-methoxy-5-nitrobenzene
SMILESCOc1cc(SCC(C)CCl)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H14ClNO3S/c1-8(6-12)7-17-11-4-9(13(14)15)3-10(5-11)16-2/h3-5,8H,6-7H2,1-2H3
InChIKeyMJVXOSHJJSSKLX-UHFFFAOYSA-N
MW275.76 g/mol
LogP3.57
Rot. Bonds6

About 1-(3-chloro-2-methylpropyl)sulfanyl-3-methoxy-5-nitrobenzene

1-(3-chloro-2-methylpropyl)sulfanyl-3-methoxy-5-nitrobenzene (PubChem CID 80737439) has the molecular formula C11H14ClNO3S and a molecular weight of 275.76 g/mol. Its IUPAC name is 1-(3-chloro-2-methylpropyl)sulfanyl-3-methoxy-5-nitrobenzene.

Molecular Properties

Compound Name1-(3-chloro-2-methylpropyl)sulfanyl-3-methoxy-5-nitrobenzene
PubChem CID80737439
Molecular FormulaC11H14ClNO3S
Molecular Weight275.76 g/mol
Exact Mass275.04
IUPAC Name1-(3-chloro-2-methylpropyl)sulfanyl-3-methoxy-5-nitrobenzene
SMILESCOc1cc(SCC(C)CCl)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H14ClNO3S/c1-8(6-12)7-17-11-4-9(13(14)15)3-10(5-11)16-2/h3-5,8H,6-7H2,1-2H3
InChIKeyMJVXOSHJJSSKLX-UHFFFAOYSA-N
XLogP3.57
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.76
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(2-chloroethylsulfanyl)-3-ethoxy-5-nitrobenzene
CID 80737157
4-[2-(3-methoxy-5-nitrophenyl)sulfanylethyl]morpholine
CID 90159523
2-methyl-3-(3-nitro-5-propoxyphenyl)sulfanylpropanoic acid
CID 80738257
1-(3-chlorobutyl)-3-methoxy-5-nitrobenzene
CID 81166187
2-(3-nitro-5-propan-2-yloxyphenyl)sulfanylethanesulfonyl chloride
CID 80743678
3-[3-(ethylamino)-5-nitrophenyl]sulfanyl-2-methylpropan-1-ol
CID 80890381
1-iodo-3,5-dinitrobenzene;1-iodo-3-methoxy-5-nitrobenzene
CID 162138503
1-(4-chlorobut-1-ynyl)-3-methoxy-5-nitrobenzene
CID 170468394
1-(4-chlorobut-1-enyl)-3-methoxy-5-nitrobenzene
CID 170499806
(2R)-2-amino-3-[(3-methoxy-5-nitrophenyl)methylsulfanyl]propanoic acid
CID 81154996
3-[(3-methoxy-5-nitrophenyl)methyl]-4-methylpentan-2-one
CID 81155215
2-[(3-methoxy-5-nitrophenyl)methylsulfinyl]propan-1-amine
CID 81186554

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylpropyl)sulfanyl-3-methoxy-5-nitrobenzene?
The IUPAC name of 1-(3-chloro-2-methylpropyl)sulfanyl-3-methoxy-5-nitrobenzene (CID 80737439) is 1-(3-chloro-2-methylpropyl)sulfanyl-3-methoxy-5-nitrobenzene.
What is the SMILES notation for 1-(3-chloro-2-methylpropyl)sulfanyl-3-methoxy-5-nitrobenzene?
The canonical SMILES for 1-(3-chloro-2-methylpropyl)sulfanyl-3-methoxy-5-nitrobenzene is COc1cc(SCC(C)CCl)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-chloro-2-methylpropyl)sulfanyl-3-methoxy-5-nitrobenzene?
The InChIKey is MJVXOSHJJSSKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3S/c1-8(6-12)7-17-11-4-9(13(14)15)3-10(5-11)16-2/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 1-(3-chloro-2-methylpropyl)sulfanyl-3-methoxy-5-nitrobenzene?
1-(3-chloro-2-methylpropyl)sulfanyl-3-methoxy-5-nitrobenzene has a molecular weight of 275.76 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylpropyl)sulfanyl-3-methoxy-5-nitrobenzene is sourced from PubChem (CID 80737439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).