(2S)-1-[2-methylsulfanylethyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol

C19H27NO2S — CID 54556253

IUPAC(2S)-1-[2-methylsulfanylethyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol
SMILESCSCCN(C[C@H](O)COc1cccc2ccccc12)C(C)C
InChIInChI=1S/C19H27NO2S/c1-15(2)20(11-12-23-3)13-17(21)14-22-19-10-6-8-16-7-4-5-9-18(16)19/h4-10,15,17,21H,11-14H2,1-3H3/t17-/m0/s1
InChIKeyZNJCQAUPQAUFEK-KRWDZBQOSA-N
MW333.50 g/mol
LogP3.65
Rot. Bonds9

About (2S)-1-[2-methylsulfanylethyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol

(2S)-1-[2-methylsulfanylethyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol (PubChem CID 54556253) has the molecular formula C19H27NO2S and a molecular weight of 333.50 g/mol. Its IUPAC name is (2S)-1-[2-methylsulfanylethyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-methylsulfanylethyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol
PubChem CID54556253
Molecular FormulaC19H27NO2S
Molecular Weight333.50 g/mol
Exact Mass333.18
IUPAC Name(2S)-1-[2-methylsulfanylethyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol
SMILESCSCCN(C[C@H](O)COc1cccc2ccccc12)C(C)C
InChIInChI=1S/C19H27NO2S/c1-15(2)20(11-12-23-3)13-17(21)14-22-19-10-6-8-16-7-4-5-9-18(16)19/h4-10,15,17,21H,11-14H2,1-3H3/t17-/m0/s1
InChIKeyZNJCQAUPQAUFEK-KRWDZBQOSA-N
XLogP3.65
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylamino]acetonitrile
CID 110929469
1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol
CID 21416658
1-[1,1,1,2,3,3,3-heptadeuteriopropan-2-yl-(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]-3-naphthalen-1-yloxypropan-2-ol
CID 162641225
2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-methylamino]acetonitrile
CID 110929665
1-[N-(2-hydroxyethyl)anilino]-3-naphthalen-1-yloxypropan-2-ol
CID 138959459
(2S)-1-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-propan-2-ylamino]-3-(1H-indol-4-yloxy)propan-2-ol
CID 95162634
3-[[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylcarbamoyl]amino]propanoic acid
CID 122018992
4-(dihydroxyamino)oxy-N-(2-hydroxy-3-naphthalen-1-yloxypropyl)-N-propan-2-ylbutanamide
CID 89013616
1-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-3-(2-phenylethyl)-1-propan-2-ylurea
CID 52521276
1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;dihydrochloride
CID 23615940
1-naphthalen-1-yloxyundecan-2-ol
CID 2793899
(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylazanium chloride
CID 43834240

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-methylsulfanylethyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol?
The IUPAC name of (2S)-1-[2-methylsulfanylethyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol (CID 54556253) is (2S)-1-[2-methylsulfanylethyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol.
What is the SMILES notation for (2S)-1-[2-methylsulfanylethyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol?
The canonical SMILES for (2S)-1-[2-methylsulfanylethyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol is CSCCN(C[C@H](O)COc1cccc2ccccc12)C(C)C.
What is the InChIKey of (2S)-1-[2-methylsulfanylethyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol?
The InChIKey is ZNJCQAUPQAUFEK-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H27NO2S/c1-15(2)20(11-12-23-3)13-17(21)14-22-19-10-6-8-16-7-4-5-9-18(16)19/h4-10,15,17,21H,11-14H2,1-3H3/t17-/m0/s1.
What are the key properties of (2S)-1-[2-methylsulfanylethyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol?
(2S)-1-[2-methylsulfanylethyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol has a molecular weight of 333.50 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-methylsulfanylethyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol is sourced from PubChem (CID 54556253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).