(2S)-1-[[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-3-methylsulfanylpropan-2-ol

C14H20FNOS — CID 97322715

IUPAC(2S)-1-[[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-3-methylsulfanylpropan-2-ol
SMILESCSC[C@@](C)(O)CN[C@H]1CCc2ccc(F)cc21
InChIInChI=1S/C14H20FNOS/c1-14(17,9-18-2)8-16-13-6-4-10-3-5-11(15)7-12(10)13/h3,5,7,13,16-17H,4,6,8-9H2,1-2H3/t13-,14-/m0/s1
InChIKeyUJERFHWRWFALCN-KBPBESRZSA-N
MW269.38 g/mol
LogP2.52
Rot. Bonds5

About (2S)-1-[[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-3-methylsulfanylpropan-2-ol

(2S)-1-[[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-3-methylsulfanylpropan-2-ol (PubChem CID 97322715) has the molecular formula C14H20FNOS and a molecular weight of 269.38 g/mol. Its IUPAC name is (2S)-1-[[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-3-methylsulfanylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-3-methylsulfanylpropan-2-ol
PubChem CID97322715
Molecular FormulaC14H20FNOS
Molecular Weight269.38 g/mol
Exact Mass269.12
IUPAC Name(2S)-1-[[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-3-methylsulfanylpropan-2-ol
SMILESCSC[C@@](C)(O)CN[C@H]1CCc2ccc(F)cc21
InChIInChI=1S/C14H20FNOS/c1-14(17,9-18-2)8-16-13-6-4-10-3-5-11(15)7-12(10)13/h3,5,7,13,16-17H,4,6,8-9H2,1-2H3/t13-,14-/m0/s1
InChIKeyUJERFHWRWFALCN-KBPBESRZSA-N
XLogP2.52
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-3-methylsulfanylpropan-2-ol?
The IUPAC name of (2S)-1-[[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-3-methylsulfanylpropan-2-ol (CID 97322715) is (2S)-1-[[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-3-methylsulfanylpropan-2-ol.
What is the SMILES notation for (2S)-1-[[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-3-methylsulfanylpropan-2-ol?
The canonical SMILES for (2S)-1-[[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-3-methylsulfanylpropan-2-ol is CSC[C@@](C)(O)CN[C@H]1CCc2ccc(F)cc21.
What is the InChIKey of (2S)-1-[[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-3-methylsulfanylpropan-2-ol?
The InChIKey is UJERFHWRWFALCN-KBPBESRZSA-N. The full InChI is InChI=1S/C14H20FNOS/c1-14(17,9-18-2)8-16-13-6-4-10-3-5-11(15)7-12(10)13/h3,5,7,13,16-17H,4,6,8-9H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of (2S)-1-[[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-3-methylsulfanylpropan-2-ol?
(2S)-1-[[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-3-methylsulfanylpropan-2-ol has a molecular weight of 269.38 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(1S)-6-fluoro-2,3-dihydro-1H-inden-1-yl]amino]-2-methyl-3-methylsulfanylpropan-2-ol is sourced from PubChem (CID 97322715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).