2-fluoro-3-[2-hydroxy-1-(4-methylphenyl)sulfanylpropoxy]butane-1,4-diol

C14H21FO4S — CID 70986865

IUPAC2-fluoro-3-[2-hydroxy-1-(4-methylphenyl)sulfanylpropoxy]butane-1,4-diol
SMILESCc1ccc(SC(OC(CO)C(F)CO)C(C)O)cc1
InChIInChI=1S/C14H21FO4S/c1-9-3-5-11(6-4-9)20-14(10(2)18)19-13(8-17)12(15)7-16/h3-6,10,12-14,16-18H,7-8H2,1-2H3
InChIKeyRWXVFDYAVMQRGA-UHFFFAOYSA-N
MW304.38 g/mol
LogP1.50
Rot. Bonds8

About 2-fluoro-3-[2-hydroxy-1-(4-methylphenyl)sulfanylpropoxy]butane-1,4-diol

2-fluoro-3-[2-hydroxy-1-(4-methylphenyl)sulfanylpropoxy]butane-1,4-diol (PubChem CID 70986865) has the molecular formula C14H21FO4S and a molecular weight of 304.38 g/mol. Its IUPAC name is 2-fluoro-3-[2-hydroxy-1-(4-methylphenyl)sulfanylpropoxy]butane-1,4-diol.

Molecular Properties

Compound Name2-fluoro-3-[2-hydroxy-1-(4-methylphenyl)sulfanylpropoxy]butane-1,4-diol
PubChem CID70986865
Molecular FormulaC14H21FO4S
Molecular Weight304.38 g/mol
Exact Mass304.11
IUPAC Name2-fluoro-3-[2-hydroxy-1-(4-methylphenyl)sulfanylpropoxy]butane-1,4-diol
SMILESCc1ccc(SC(OC(CO)C(F)CO)C(C)O)cc1
InChIInChI=1S/C14H21FO4S/c1-9-3-5-11(6-4-9)20-14(10(2)18)19-13(8-17)12(15)7-16/h3-6,10,12-14,16-18H,7-8H2,1-2H3
InChIKeyRWXVFDYAVMQRGA-UHFFFAOYSA-N
XLogP1.50
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)sulfanylethane-1,2-diol
CID 71411750
3-(4-methylphenyl)sulfanylbutan-2-ol
CID 14194463
2,2-difluoro-1-(4-methylphenyl)sulfanylethanol
CID 175591763
3-methyl-2-(4-methylphenyl)sulfanylpentanoic acid
CID 79444522
(2S,3R)-3-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)butane-1,2-diol
CID 15363067
1,1-difluoroethane;1,4-xylene
CID 169209229
1-(4-methylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpropan-2-ol
CID 10088396
1-[(2R)-1,1-bis[(4-methylphenyl)sulfanyl]propan-2-yl]sulfanyl-4-methylbenzene
CID 10024575
4-(4-methylphenyl)sulfanylbutan-2-ol
CID 10352661
ethyl 2-(4-methylphenyl)sulfanyl-2-nitrosoacetate
CID 123647314
(2R)-2-hydroxy-3-(4-methylphenyl)sulfanylbutanamide
CID 131851094
S-(4-methylphenyl) (2R,3S)-2-bromo-3-hydroxybutanethioate
CID 23634809

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[2-hydroxy-1-(4-methylphenyl)sulfanylpropoxy]butane-1,4-diol?
The IUPAC name of 2-fluoro-3-[2-hydroxy-1-(4-methylphenyl)sulfanylpropoxy]butane-1,4-diol (CID 70986865) is 2-fluoro-3-[2-hydroxy-1-(4-methylphenyl)sulfanylpropoxy]butane-1,4-diol.
What is the SMILES notation for 2-fluoro-3-[2-hydroxy-1-(4-methylphenyl)sulfanylpropoxy]butane-1,4-diol?
The canonical SMILES for 2-fluoro-3-[2-hydroxy-1-(4-methylphenyl)sulfanylpropoxy]butane-1,4-diol is Cc1ccc(SC(OC(CO)C(F)CO)C(C)O)cc1.
What is the InChIKey of 2-fluoro-3-[2-hydroxy-1-(4-methylphenyl)sulfanylpropoxy]butane-1,4-diol?
The InChIKey is RWXVFDYAVMQRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FO4S/c1-9-3-5-11(6-4-9)20-14(10(2)18)19-13(8-17)12(15)7-16/h3-6,10,12-14,16-18H,7-8H2,1-2H3.
What are the key properties of 2-fluoro-3-[2-hydroxy-1-(4-methylphenyl)sulfanylpropoxy]butane-1,4-diol?
2-fluoro-3-[2-hydroxy-1-(4-methylphenyl)sulfanylpropoxy]butane-1,4-diol has a molecular weight of 304.38 g/mol, XLogP of 1.50, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[2-hydroxy-1-(4-methylphenyl)sulfanylpropoxy]butane-1,4-diol is sourced from PubChem (CID 70986865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).