3-amino-3-[4-(furan-2-ylmethylsulfanyl)-3-nitrophenyl]propan-1-ol;hydrochloride

C14H17ClN2O4S — CID 170874939

IUPAC3-amino-3-[4-(furan-2-ylmethylsulfanyl)-3-nitrophenyl]propan-1-ol;hydrochloride
SMILESCl.NC(CCO)c1ccc(SCc2ccco2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O4S.ClH/c15-12(5-6-17)10-3-4-14(13(8-10)16(18)19)21-9-11-2-1-7-20-11;/h1-4,7-8,12,17H,5-6,9,15H2;1H
InChIKeyHTZFKVRWHFKXDL-UHFFFAOYSA-N
MW344.82 g/mol
LogP3.28
Rot. Bonds7

About 3-amino-3-[4-(furan-2-ylmethylsulfanyl)-3-nitrophenyl]propan-1-ol;hydrochloride

3-amino-3-[4-(furan-2-ylmethylsulfanyl)-3-nitrophenyl]propan-1-ol;hydrochloride (PubChem CID 170874939) has the molecular formula C14H17ClN2O4S and a molecular weight of 344.82 g/mol. Its IUPAC name is 3-amino-3-[4-(furan-2-ylmethylsulfanyl)-3-nitrophenyl]propan-1-ol;hydrochloride.

Molecular Properties

Compound Name3-amino-3-[4-(furan-2-ylmethylsulfanyl)-3-nitrophenyl]propan-1-ol;hydrochloride
PubChem CID170874939
Molecular FormulaC14H17ClN2O4S
Molecular Weight344.82 g/mol
Exact Mass344.06
IUPAC Name3-amino-3-[4-(furan-2-ylmethylsulfanyl)-3-nitrophenyl]propan-1-ol;hydrochloride
SMILESCl.NC(CCO)c1ccc(SCc2ccco2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O4S.ClH/c15-12(5-6-17)10-3-4-14(13(8-10)16(18)19)21-9-11-2-1-7-20-11;/h1-4,7-8,12,17H,5-6,9,15H2;1H
InChIKeyHTZFKVRWHFKXDL-UHFFFAOYSA-N
XLogP3.28
TPSA102.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[4-(furan-2-ylmethylsulfanyl)-3-nitrophenyl]propan-1-ol;hydrochloride?
The IUPAC name of 3-amino-3-[4-(furan-2-ylmethylsulfanyl)-3-nitrophenyl]propan-1-ol;hydrochloride (CID 170874939) is 3-amino-3-[4-(furan-2-ylmethylsulfanyl)-3-nitrophenyl]propan-1-ol;hydrochloride.
What is the SMILES notation for 3-amino-3-[4-(furan-2-ylmethylsulfanyl)-3-nitrophenyl]propan-1-ol;hydrochloride?
The canonical SMILES for 3-amino-3-[4-(furan-2-ylmethylsulfanyl)-3-nitrophenyl]propan-1-ol;hydrochloride is Cl.NC(CCO)c1ccc(SCc2ccco2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-amino-3-[4-(furan-2-ylmethylsulfanyl)-3-nitrophenyl]propan-1-ol;hydrochloride?
The InChIKey is HTZFKVRWHFKXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S.ClH/c15-12(5-6-17)10-3-4-14(13(8-10)16(18)19)21-9-11-2-1-7-20-11;/h1-4,7-8,12,17H,5-6,9,15H2;1H.
What are the key properties of 3-amino-3-[4-(furan-2-ylmethylsulfanyl)-3-nitrophenyl]propan-1-ol;hydrochloride?
3-amino-3-[4-(furan-2-ylmethylsulfanyl)-3-nitrophenyl]propan-1-ol;hydrochloride has a molecular weight of 344.82 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[4-(furan-2-ylmethylsulfanyl)-3-nitrophenyl]propan-1-ol;hydrochloride is sourced from PubChem (CID 170874939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).