(3S)-3-[[[(1R)-7-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]methyl]thiolan-3-ol

C14H17BrFNOS — CID 97073634

IUPAC(3S)-3-[[[(1R)-7-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]methyl]thiolan-3-ol
SMILESO[C@]1(CN[C@@H]2CCc3c(F)ccc(Br)c32)CCSC1
InChIInChI=1S/C14H17BrFNOS/c15-10-2-3-11(16)9-1-4-12(13(9)10)17-7-14(18)5-6-19-8-14/h2-3,12,17-18H,1,4-8H2/t12-,14+/m1/s1
InChIKeyCSYUPDLWSIWQFL-OCCSQVGLSA-N
MW346.27 g/mol
LogP3.03
Rot. Bonds3

About (3S)-3-[[[(1R)-7-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]methyl]thiolan-3-ol

(3S)-3-[[[(1R)-7-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]methyl]thiolan-3-ol (PubChem CID 97073634) has the molecular formula C14H17BrFNOS and a molecular weight of 346.27 g/mol. Its IUPAC name is (3S)-3-[[[(1R)-7-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]methyl]thiolan-3-ol.

Molecular Properties

Compound Name(3S)-3-[[[(1R)-7-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]methyl]thiolan-3-ol
PubChem CID97073634
Molecular FormulaC14H17BrFNOS
Molecular Weight346.27 g/mol
Exact Mass345.02
IUPAC Name(3S)-3-[[[(1R)-7-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]methyl]thiolan-3-ol
SMILESO[C@]1(CN[C@@H]2CCc3c(F)ccc(Br)c32)CCSC1
InChIInChI=1S/C14H17BrFNOS/c15-10-2-3-11(16)9-1-4-12(13(9)10)17-7-14(18)5-6-19-8-14/h2-3,12,17-18H,1,4-8H2/t12-,14+/m1/s1
InChIKeyCSYUPDLWSIWQFL-OCCSQVGLSA-N
XLogP3.03
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[[(1R)-7-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]methyl]thiolan-3-ol?
The IUPAC name of (3S)-3-[[[(1R)-7-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]methyl]thiolan-3-ol (CID 97073634) is (3S)-3-[[[(1R)-7-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]methyl]thiolan-3-ol.
What is the SMILES notation for (3S)-3-[[[(1R)-7-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]methyl]thiolan-3-ol?
The canonical SMILES for (3S)-3-[[[(1R)-7-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]methyl]thiolan-3-ol is O[C@]1(CN[C@@H]2CCc3c(F)ccc(Br)c32)CCSC1.
What is the InChIKey of (3S)-3-[[[(1R)-7-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]methyl]thiolan-3-ol?
The InChIKey is CSYUPDLWSIWQFL-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H17BrFNOS/c15-10-2-3-11(16)9-1-4-12(13(9)10)17-7-14(18)5-6-19-8-14/h2-3,12,17-18H,1,4-8H2/t12-,14+/m1/s1.
What are the key properties of (3S)-3-[[[(1R)-7-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]methyl]thiolan-3-ol?
(3S)-3-[[[(1R)-7-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]methyl]thiolan-3-ol has a molecular weight of 346.27 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[[(1R)-7-bromo-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]methyl]thiolan-3-ol is sourced from PubChem (CID 97073634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).