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

C13H20N2O3S — CID 103717084

IUPAC2-methylsulfanyl-3-[1-(2-nitrophenyl)ethylamino]butan-1-ol
SMILESCSC(CO)C(C)NC(C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3S/c1-9(14-10(2)13(8-16)19-3)11-6-4-5-7-12(11)15(17)18/h4-7,9-10,13-14,16H,8H2,1-3H3
InChIKeyACTLMWJOKFDUKS-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.36
Rot. Bonds7

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

2-methylsulfanyl-3-[1-(2-nitrophenyl)ethylamino]butan-1-ol (PubChem CID 103717084) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-methylsulfanyl-3-[1-(2-nitrophenyl)ethylamino]butan-1-ol.

Molecular Properties

Compound Name2-methylsulfanyl-3-[1-(2-nitrophenyl)ethylamino]butan-1-ol
PubChem CID103717084
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name2-methylsulfanyl-3-[1-(2-nitrophenyl)ethylamino]butan-1-ol
SMILESCSC(CO)C(C)NC(C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3S/c1-9(14-10(2)13(8-16)19-3)11-6-4-5-7-12(11)15(17)18/h4-7,9-10,13-14,16H,8H2,1-3H3
InChIKeyACTLMWJOKFDUKS-UHFFFAOYSA-N
XLogP2.36
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.36
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

2-methylsulfanyl-3-[(2-nitrophenyl)methylamino]butan-1-ol
CID 111440336
N-[1-(2-nitrophenyl)ethyl]propan-2-amine
CID 43147503
2-methyl-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol
CID 65031967
3-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylsulfanylbutan-1-ol
CID 106160682
1-(2-nitrophenyl)-N-(1-thiophen-2-ylethyl)ethanamine
CID 43147647
(2S)-1-[1-(2-nitrophenyl)ethylamino]propan-2-ol
CID 103906316
1-methylsulfonyl-N-[1-(2-nitrophenyl)ethyl]propan-2-amine
CID 64629572
(1S)-1-(4-fluorophenyl)-N-[1-(2-nitrophenyl)ethyl]ethanamine
CID 81348173
(1R)-1-(4-chlorophenyl)-N-[1-(2-nitrophenyl)ethyl]ethanamine
CID 81349871
4-methylsulfinyl-N-[1-(2-nitrophenyl)ethyl]butan-2-amine
CID 115893071
2,2-difluoro-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol
CID 104860613
3-[(6-methyl-5-nitro-2-pyridinyl)amino]-2-methylsulfanylbutan-1-ol
CID 103764733

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-3-[1-(2-nitrophenyl)ethylamino]butan-1-ol?
The IUPAC name of 2-methylsulfanyl-3-[1-(2-nitrophenyl)ethylamino]butan-1-ol (CID 103717084) is 2-methylsulfanyl-3-[1-(2-nitrophenyl)ethylamino]butan-1-ol.
What is the SMILES notation for 2-methylsulfanyl-3-[1-(2-nitrophenyl)ethylamino]butan-1-ol?
The canonical SMILES for 2-methylsulfanyl-3-[1-(2-nitrophenyl)ethylamino]butan-1-ol is CSC(CO)C(C)NC(C)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-methylsulfanyl-3-[1-(2-nitrophenyl)ethylamino]butan-1-ol?
The InChIKey is ACTLMWJOKFDUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-9(14-10(2)13(8-16)19-3)11-6-4-5-7-12(11)15(17)18/h4-7,9-10,13-14,16H,8H2,1-3H3.
What are the key properties of 2-methylsulfanyl-3-[1-(2-nitrophenyl)ethylamino]butan-1-ol?
2-methylsulfanyl-3-[1-(2-nitrophenyl)ethylamino]butan-1-ol has a molecular weight of 284.38 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-3-[1-(2-nitrophenyl)ethylamino]butan-1-ol is sourced from PubChem (CID 103717084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).