1-naphthalen-1-yloxy-3-(propan-2-ylamino)propane-2-thiol

C16H21NOS — CID 142421207

IUPAC1-naphthalen-1-yloxy-3-(propan-2-ylamino)propane-2-thiol
SMILESCC(C)NCC(S)COc1cccc2ccccc12
InChIInChI=1S/C16H21NOS/c1-12(2)17-10-14(19)11-18-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17,19H,10-11H2,1-2H3
InChIKeyDLTXOERGBQIRPV-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.52
Rot. Bonds6

About 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propane-2-thiol

1-naphthalen-1-yloxy-3-(propan-2-ylamino)propane-2-thiol (PubChem CID 142421207) has the molecular formula C16H21NOS and a molecular weight of 275.42 g/mol. Its IUPAC name is 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propane-2-thiol.

Molecular Properties

Compound Name1-naphthalen-1-yloxy-3-(propan-2-ylamino)propane-2-thiol
PubChem CID142421207
Molecular FormulaC16H21NOS
Molecular Weight275.42 g/mol
Exact Mass275.13
IUPAC Name1-naphthalen-1-yloxy-3-(propan-2-ylamino)propane-2-thiol
SMILESCC(C)NCC(S)COc1cccc2ccccc12
InChIInChI=1S/C16H21NOS/c1-12(2)17-10-14(19)11-18-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17,19H,10-11H2,1-2H3
InChIKeyDLTXOERGBQIRPV-UHFFFAOYSA-N
XLogP3.52
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;dihydrochloride
CID 23615940
ethanol;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol
CID 174932203
2-hydroperoxy-3-naphthalen-1-yloxy-N-propan-2-ylpropan-1-amine;hydrochloride
CID 90469824
sodium;hydride;1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 173252787
[(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] acetate
CID 11077480
2-[(5-methyl-1-naphthalen-1-yloxyhexan-2-yl)disulfanyl]-3-naphthalen-1-yloxy-N-propan-2-ylpropan-1-amine
CID 162023104
[(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] hydrogen sulfate
CID 14647133
2-deuterio-1-naphthalen-1-yloxy-3-(1,1,1-trideuteriopropan-2-ylamino)propan-2-ol
CID 25143740
1-naphthalen-1-yloxy-4-(propan-2-ylamino)butan-2-ol;hydrochloride
CID 13120361
1-(1-chloro-3-naphthalen-1-yloxypropan-2-yl)oxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 172990289
N-ethyl-2-methyl-3-naphthalen-1-yloxypropan-1-amine
CID 62460664
1-(1-aminoethylamino)-3-naphthalen-1-yloxypropan-2-ol
CID 70482185

Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propane-2-thiol?
The IUPAC name of 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propane-2-thiol (CID 142421207) is 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propane-2-thiol.
What is the SMILES notation for 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propane-2-thiol?
The canonical SMILES for 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propane-2-thiol is CC(C)NCC(S)COc1cccc2ccccc12.
What is the InChIKey of 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propane-2-thiol?
The InChIKey is DLTXOERGBQIRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NOS/c1-12(2)17-10-14(19)11-18-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17,19H,10-11H2,1-2H3.
What are the key properties of 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propane-2-thiol?
1-naphthalen-1-yloxy-3-(propan-2-ylamino)propane-2-thiol has a molecular weight of 275.42 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propane-2-thiol is sourced from PubChem (CID 142421207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).