3-[2-(furan-3-ylmethylamino)ethylsulfanyl]propan-1-ol;hydrochloride

C10H18ClNO2S — CID 115616098

IUPAC3-[2-(furan-3-ylmethylamino)ethylsulfanyl]propan-1-ol;hydrochloride
SMILESCl.OCCCSCCNCc1ccoc1
InChIInChI=1S/C10H17NO2S.ClH/c12-4-1-6-14-7-3-11-8-10-2-5-13-9-10;/h2,5,9,11-12H,1,3-4,6-8H2;1H
InChIKeyOKEISZBBPCOTAP-UHFFFAOYSA-N
MW251.78 g/mol
LogP1.91
Rot. Bonds8

About 3-[2-(furan-3-ylmethylamino)ethylsulfanyl]propan-1-ol;hydrochloride

3-[2-(furan-3-ylmethylamino)ethylsulfanyl]propan-1-ol;hydrochloride (PubChem CID 115616098) has the molecular formula C10H18ClNO2S and a molecular weight of 251.78 g/mol. Its IUPAC name is 3-[2-(furan-3-ylmethylamino)ethylsulfanyl]propan-1-ol;hydrochloride.

Molecular Properties

Compound Name3-[2-(furan-3-ylmethylamino)ethylsulfanyl]propan-1-ol;hydrochloride
PubChem CID115616098
Molecular FormulaC10H18ClNO2S
Molecular Weight251.78 g/mol
Exact Mass251.07
IUPAC Name3-[2-(furan-3-ylmethylamino)ethylsulfanyl]propan-1-ol;hydrochloride
SMILESCl.OCCCSCCNCc1ccoc1
InChIInChI=1S/C10H17NO2S.ClH/c12-4-1-6-14-7-3-11-8-10-2-5-13-9-10;/h2,5,9,11-12H,1,3-4,6-8H2;1H
InChIKeyOKEISZBBPCOTAP-UHFFFAOYSA-N
XLogP1.91
TPSA45.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.78
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(furan-3-ylmethylamino)ethoxy]ethanol
CID 63032955
3-[2-[(4-ethylphenyl)methylamino]ethylsulfanyl]propan-1-ol
CID 103649185
1-(furan-3-yl)-N-(furan-3-ylmethyl)methanamine
CID 115607346
3-[2-[(3,5-dichlorophenyl)methylamino]ethylsulfanyl]propan-1-ol
CID 103649025
3-[2-[(3,4-dichlorophenyl)methylamino]ethylsulfanyl]propan-1-ol
CID 103649163
4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]benzonitrile
CID 111104955
(2S)-3-(furan-3-ylmethylamino)propane-1,2-diol
CID 104874092
2-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]phenol
CID 103649053
3-[2-[(4-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol
CID 103649131
N-(furan-3-ylmethyl)-N'-propan-2-ylethane-1,2-diamine
CID 62560326
N-(furan-3-ylmethyl)-3-methoxypropan-1-amine
CID 62997873
4,4,4-trifluoro-N-(furan-3-ylmethyl)butan-1-amine
CID 79038889

Frequently Asked Questions

What is the IUPAC name of 3-[2-(furan-3-ylmethylamino)ethylsulfanyl]propan-1-ol;hydrochloride?
The IUPAC name of 3-[2-(furan-3-ylmethylamino)ethylsulfanyl]propan-1-ol;hydrochloride (CID 115616098) is 3-[2-(furan-3-ylmethylamino)ethylsulfanyl]propan-1-ol;hydrochloride.
What is the SMILES notation for 3-[2-(furan-3-ylmethylamino)ethylsulfanyl]propan-1-ol;hydrochloride?
The canonical SMILES for 3-[2-(furan-3-ylmethylamino)ethylsulfanyl]propan-1-ol;hydrochloride is Cl.OCCCSCCNCc1ccoc1.
What is the InChIKey of 3-[2-(furan-3-ylmethylamino)ethylsulfanyl]propan-1-ol;hydrochloride?
The InChIKey is OKEISZBBPCOTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2S.ClH/c12-4-1-6-14-7-3-11-8-10-2-5-13-9-10;/h2,5,9,11-12H,1,3-4,6-8H2;1H.
What are the key properties of 3-[2-(furan-3-ylmethylamino)ethylsulfanyl]propan-1-ol;hydrochloride?
3-[2-(furan-3-ylmethylamino)ethylsulfanyl]propan-1-ol;hydrochloride has a molecular weight of 251.78 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(furan-3-ylmethylamino)ethylsulfanyl]propan-1-ol;hydrochloride is sourced from PubChem (CID 115616098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).