2-methylsulfanyl-3-[(2-nitrophenyl)methylamino]butan-1-ol

C12H18N2O3S — CID 111440336

IUPAC2-methylsulfanyl-3-[(2-nitrophenyl)methylamino]butan-1-ol
SMILESCSC(CO)C(C)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O3S/c1-9(12(8-15)18-2)13-7-10-5-3-4-6-11(10)14(16)17/h3-6,9,12-13,15H,7-8H2,1-2H3
InChIKeyHQLMGGWYMUQMKO-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.80
Rot. Bonds7

About 2-methylsulfanyl-3-[(2-nitrophenyl)methylamino]butan-1-ol

2-methylsulfanyl-3-[(2-nitrophenyl)methylamino]butan-1-ol (PubChem CID 111440336) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-methylsulfanyl-3-[(2-nitrophenyl)methylamino]butan-1-ol.

Molecular Properties

Compound Name2-methylsulfanyl-3-[(2-nitrophenyl)methylamino]butan-1-ol
PubChem CID111440336
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name2-methylsulfanyl-3-[(2-nitrophenyl)methylamino]butan-1-ol
SMILESCSC(CO)C(C)NCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O3S/c1-9(12(8-15)18-2)13-7-10-5-3-4-6-11(10)14(16)17/h3-6,9,12-13,15H,7-8H2,1-2H3
InChIKeyHQLMGGWYMUQMKO-UHFFFAOYSA-N
XLogP1.80
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylsulfanylbutan-1-ol
CID 106160682
2-methylsulfanyl-3-[1-(2-nitrophenyl)ethylamino]butan-1-ol
CID 103717084
(1R)-N-[(2-nitrophenyl)methyl]-1-phenylethanamine
CID 28564784
N-[(2-nitrophenyl)methyl]pentan-3-amine
CID 28566580
2-fluoro-6-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]phenol
CID 103948796
N-carbamoyl-2-[(2-nitrophenyl)methylamino]propanamide
CID 61068799
2-chloro-6-[[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]methyl]phenol
CID 103923220
4-methyl-3-[(2-nitrophenyl)methylamino]pentanoic acid
CID 3271868
(2R)-1-[(2-nitrophenyl)methylamino]propan-2-ol
CID 93033289
N-(1-hydroxypropan-2-yl)-2-(2-nitrophenyl)acetamide
CID 43418816
N-[(2-nitrophenyl)methyl]-4-phenylbutan-2-amine
CID 43182145
2-[(2-fluoro-3-nitrophenyl)methylamino]propan-1-ol
CID 107348946

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3-[(2-nitrophenyl)methylamino]butan-1-ol?
The IUPAC name of 2-methylsulfanyl-3-[(2-nitrophenyl)methylamino]butan-1-ol (CID 111440336) is 2-methylsulfanyl-3-[(2-nitrophenyl)methylamino]butan-1-ol.
What is the SMILES notation for 2-methylsulfanyl-3-[(2-nitrophenyl)methylamino]butan-1-ol?
The canonical SMILES for 2-methylsulfanyl-3-[(2-nitrophenyl)methylamino]butan-1-ol is CSC(CO)C(C)NCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-methylsulfanyl-3-[(2-nitrophenyl)methylamino]butan-1-ol?
The InChIKey is HQLMGGWYMUQMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-9(12(8-15)18-2)13-7-10-5-3-4-6-11(10)14(16)17/h3-6,9,12-13,15H,7-8H2,1-2H3.
What are the key properties of 2-methylsulfanyl-3-[(2-nitrophenyl)methylamino]butan-1-ol?
2-methylsulfanyl-3-[(2-nitrophenyl)methylamino]butan-1-ol has a molecular weight of 270.35 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-[(2-nitrophenyl)methylamino]butan-1-ol is sourced from PubChem (CID 111440336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).