(2R)-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]propane-1,2-diol

C13H14FNO2S — CID 97079677

IUPAC(2R)-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]propane-1,2-diol
SMILESOC[C@@H](O)CSCc1cc(F)cc2cccnc12
InChIInChI=1S/C13H14FNO2S/c14-11-4-9-2-1-3-15-13(9)10(5-11)7-18-8-12(17)6-16/h1-5,12,16-17H,6-8H2/t12-/m1/s1
InChIKeyMPILBEALYHEGQJ-GFCCVEGCSA-N
MW267.32 g/mol
LogP1.96
Rot. Bonds5

About (2R)-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]propane-1,2-diol

(2R)-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]propane-1,2-diol (PubChem CID 97079677) has the molecular formula C13H14FNO2S and a molecular weight of 267.32 g/mol. Its IUPAC name is (2R)-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]propane-1,2-diol
PubChem CID97079677
Molecular FormulaC13H14FNO2S
Molecular Weight267.32 g/mol
Exact Mass267.07
IUPAC Name(2R)-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]propane-1,2-diol
SMILESOC[C@@H](O)CSCc1cc(F)cc2cccnc12
InChIInChI=1S/C13H14FNO2S/c14-11-4-9-2-1-3-15-13(9)10(5-11)7-18-8-12(17)6-16/h1-5,12,16-17H,6-8H2/t12-/m1/s1
InChIKeyMPILBEALYHEGQJ-GFCCVEGCSA-N
XLogP1.96
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]propanoic acid
CID 61141175
2-[(6-fluoroquinolin-8-yl)methylsulfanyl]aniline
CID 43249014
8-(azetidin-3-ylmethylsulfanylmethyl)-6-fluoroquinoline
CID 66289908
(2R)-2-amino-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-3-methylbutanoic acid
CID 106442635
2-[(6-fluoroquinolin-8-yl)methylsulfanylmethyl]-3-methylquinoxaline
CID 112819129
3-(pyridin-2-ylmethylsulfanyl)propane-1,2-diol
CID 79682125
3-(6-fluoroquinolin-8-yl)propan-1-amine
CID 82576719
N-[2-(4-fluorophenyl)ethyl]-2-[(6-fluoroquinolin-8-yl)methylsulfanyl]acetamide
CID 87033588
1-(6-fluoroquinolin-8-yl)-N-methylmethanamine
CID 115697313
N-[(6-fluoroquinolin-8-yl)methyl]propan-2-amine
CID 115697277
6-fluoro-8-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]quinoline
CID 47025957
3-[[2-(propylamino)-3-pyridinyl]methylsulfanyl]propane-1,2-diol
CID 79671550

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]propane-1,2-diol?
The IUPAC name of (2R)-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]propane-1,2-diol (CID 97079677) is (2R)-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]propane-1,2-diol.
What is the SMILES notation for (2R)-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]propane-1,2-diol?
The canonical SMILES for (2R)-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]propane-1,2-diol is OC[C@@H](O)CSCc1cc(F)cc2cccnc12.
What is the InChIKey of (2R)-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]propane-1,2-diol?
The InChIKey is MPILBEALYHEGQJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H14FNO2S/c14-11-4-9-2-1-3-15-13(9)10(5-11)7-18-8-12(17)6-16/h1-5,12,16-17H,6-8H2/t12-/m1/s1.
What are the key properties of (2R)-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]propane-1,2-diol?
(2R)-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]propane-1,2-diol has a molecular weight of 267.32 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]propane-1,2-diol is sourced from PubChem (CID 97079677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).