1-(tert-butylamino)-3-(2-nitrophenyl)sulfanylpropan-2-ol

C13H20N2O3S — CID 115476311

IUPAC1-(tert-butylamino)-3-(2-nitrophenyl)sulfanylpropan-2-ol
SMILESCC(C)(C)NCC(O)CSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3S/c1-13(2,3)14-8-10(16)9-19-12-7-5-4-6-11(12)15(17)18/h4-7,10,14,16H,8-9H2,1-3H3
InChIKeyYKPROZMZSPVSGG-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.44
Rot. Bonds6

About 1-(tert-butylamino)-3-(2-nitrophenyl)sulfanylpropan-2-ol

1-(tert-butylamino)-3-(2-nitrophenyl)sulfanylpropan-2-ol (PubChem CID 115476311) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 1-(tert-butylamino)-3-(2-nitrophenyl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(tert-butylamino)-3-(2-nitrophenyl)sulfanylpropan-2-ol
PubChem CID115476311
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name1-(tert-butylamino)-3-(2-nitrophenyl)sulfanylpropan-2-ol
SMILESCC(C)(C)NCC(O)CSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3S/c1-13(2,3)14-8-10(16)9-19-12-7-5-4-6-11(12)15(17)18/h4-7,10,14,16H,8-9H2,1-3H3
InChIKeyYKPROZMZSPVSGG-UHFFFAOYSA-N
XLogP2.44
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.44
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

1-chloro-3-(2-nitrophenyl)sulfanylpropan-2-ol
CID 112560951
1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 14689265
1-[3-(tert-butylamino)-2-hydroxypropyl]-3-nitropyridin-2-one
CID 115475688
3,3-dimethyl-1-(2-nitrophenyl)sulfanylbutan-2-amine
CID 64609514
ethane;(3R)-3-methyl-4-(2-nitrophenyl)sulfanylbutan-2-one
CID 91585460
N-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfanylbutan-2-amine
CID 64611977
1-tert-butylsulfanyl-2-nitrobenzene
CID 15655967
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 10947853
3,3-dimethyl-1-(2-nitrophenyl)sulfanyl-N-propylbutan-2-amine
CID 64610553
(2S)-2-amino-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 13375100
1-(2-nitrophenyl)sulfanylpropan-2-one
CID 822986
1-(2-nitrophenyl)sulfanyl-N-propylpropan-2-amine
CID 64610735

Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylamino)-3-(2-nitrophenyl)sulfanylpropan-2-ol?
The IUPAC name of 1-(tert-butylamino)-3-(2-nitrophenyl)sulfanylpropan-2-ol (CID 115476311) is 1-(tert-butylamino)-3-(2-nitrophenyl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-(tert-butylamino)-3-(2-nitrophenyl)sulfanylpropan-2-ol?
The canonical SMILES for 1-(tert-butylamino)-3-(2-nitrophenyl)sulfanylpropan-2-ol is CC(C)(C)NCC(O)CSc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(tert-butylamino)-3-(2-nitrophenyl)sulfanylpropan-2-ol?
The InChIKey is YKPROZMZSPVSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-13(2,3)14-8-10(16)9-19-12-7-5-4-6-11(12)15(17)18/h4-7,10,14,16H,8-9H2,1-3H3.
What are the key properties of 1-(tert-butylamino)-3-(2-nitrophenyl)sulfanylpropan-2-ol?
1-(tert-butylamino)-3-(2-nitrophenyl)sulfanylpropan-2-ol has a molecular weight of 284.38 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)-3-(2-nitrophenyl)sulfanylpropan-2-ol is sourced from PubChem (CID 115476311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).