4-[(2-chloro-4-nitrophenyl)methylsulfanyl]butan-2-amine

C11H15ClN2O2S — CID 66234620

IUPAC4-[(2-chloro-4-nitrophenyl)methylsulfanyl]butan-2-amine
SMILESCC(N)CCSCc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H15ClN2O2S/c1-8(13)4-5-17-7-9-2-3-10(14(15)16)6-11(9)12/h2-3,6,8H,4-5,7,13H2,1H3
InChIKeyIZZLGJCSZBBSOR-UHFFFAOYSA-N
MW274.77 g/mol
LogP3.22
Rot. Bonds6

About 4-[(2-chloro-4-nitrophenyl)methylsulfanyl]butan-2-amine

4-[(2-chloro-4-nitrophenyl)methylsulfanyl]butan-2-amine (PubChem CID 66234620) has the molecular formula C11H15ClN2O2S and a molecular weight of 274.77 g/mol. Its IUPAC name is 4-[(2-chloro-4-nitrophenyl)methylsulfanyl]butan-2-amine.

Molecular Properties

Compound Name4-[(2-chloro-4-nitrophenyl)methylsulfanyl]butan-2-amine
PubChem CID66234620
Molecular FormulaC11H15ClN2O2S
Molecular Weight274.77 g/mol
Exact Mass274.05
IUPAC Name4-[(2-chloro-4-nitrophenyl)methylsulfanyl]butan-2-amine
SMILESCC(N)CCSCc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H15ClN2O2S/c1-8(13)4-5-17-7-9-2-3-10(14(15)16)6-11(9)12/h2-3,6,8H,4-5,7,13H2,1H3
InChIKeyIZZLGJCSZBBSOR-UHFFFAOYSA-N
XLogP3.22
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 53.22
H-Bond Donors ≤ 51
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

3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropan-1-amine
CID 66226327
4-[(4-chloro-2-nitrophenyl)methylsulfanyl]butan-2-amine
CID 66233499
1-chloro-2-(3-methylbutylsulfanylmethyl)-4-nitrobenzene
CID 107747493
methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropanoate
CID 66116241
1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-amine
CID 63196953
1-(2-chloro-4-nitrophenyl)pentan-2-amine
CID 63196335
1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one
CID 63199228
2-[(2-chloro-4-nitrophenyl)methylsulfonyl]propan-1-amine
CID 81187283
1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 103976475
(2-chloro-4-nitrophenyl)methyl N'-aminocarbamimidothioate
CID 77060645
methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]butanoate
CID 66114403
1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrol-3-yl]propan-2-amine
CID 66399070

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-nitrophenyl)methylsulfanyl]butan-2-amine?
The IUPAC name of 4-[(2-chloro-4-nitrophenyl)methylsulfanyl]butan-2-amine (CID 66234620) is 4-[(2-chloro-4-nitrophenyl)methylsulfanyl]butan-2-amine.
What is the SMILES notation for 4-[(2-chloro-4-nitrophenyl)methylsulfanyl]butan-2-amine?
The canonical SMILES for 4-[(2-chloro-4-nitrophenyl)methylsulfanyl]butan-2-amine is CC(N)CCSCc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 4-[(2-chloro-4-nitrophenyl)methylsulfanyl]butan-2-amine?
The InChIKey is IZZLGJCSZBBSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2S/c1-8(13)4-5-17-7-9-2-3-10(14(15)16)6-11(9)12/h2-3,6,8H,4-5,7,13H2,1H3.
What are the key properties of 4-[(2-chloro-4-nitrophenyl)methylsulfanyl]butan-2-amine?
4-[(2-chloro-4-nitrophenyl)methylsulfanyl]butan-2-amine has a molecular weight of 274.77 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-nitrophenyl)methylsulfanyl]butan-2-amine is sourced from PubChem (CID 66234620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).