1-(3,5-difluoro-2-methoxyphenyl)-4-sulfanylbutane-1,2-diol

C11H14F2O3S — CID 171874440

IUPAC1-(3,5-difluoro-2-methoxyphenyl)-4-sulfanylbutane-1,2-diol
SMILESCOc1c(F)cc(F)cc1C(O)C(O)CCS
InChIInChI=1S/C11H14F2O3S/c1-16-11-7(4-6(12)5-8(11)13)10(15)9(14)2-3-17/h4-5,9-10,14-15,17H,2-3H2,1H3
InChIKeyYQRCLGFTOOFNBK-UHFFFAOYSA-N
MW264.29 g/mol
LogP1.69
Rot. Bonds5

About 1-(3,5-difluoro-2-methoxyphenyl)-4-sulfanylbutane-1,2-diol

1-(3,5-difluoro-2-methoxyphenyl)-4-sulfanylbutane-1,2-diol (PubChem CID 171874440) has the molecular formula C11H14F2O3S and a molecular weight of 264.29 g/mol. Its IUPAC name is 1-(3,5-difluoro-2-methoxyphenyl)-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-(3,5-difluoro-2-methoxyphenyl)-4-sulfanylbutane-1,2-diol
PubChem CID171874440
Molecular FormulaC11H14F2O3S
Molecular Weight264.29 g/mol
Exact Mass264.06
IUPAC Name1-(3,5-difluoro-2-methoxyphenyl)-4-sulfanylbutane-1,2-diol
SMILESCOc1c(F)cc(F)cc1C(O)C(O)CCS
InChIInChI=1S/C11H14F2O3S/c1-16-11-7(4-6(12)5-8(11)13)10(15)9(14)2-3-17/h4-5,9-10,14-15,17H,2-3H2,1H3
InChIKeyYQRCLGFTOOFNBK-UHFFFAOYSA-N
XLogP1.69
TPSA49.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-chloro-1-(3,5-difluoro-2-methoxyphenyl)propane-1,2-diol
CID 171862381
N-[3-(3,5-difluoro-2-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830406
1-(3,5-difluoro-2-methoxyphenyl)ethanol
CID 84661308
1-(2,4-difluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873664
(2S)-2-amino-2-(3,5-difluoro-2-methoxyphenyl)ethanol
CID 66514208
1-(2-bromo-5-fluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171875172
2-(3,5-difluoro-2-methoxyphenyl)propan-1-amine
CID 83880858
1-(2-amino-4,5-difluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171874160
1-(2,6-dichloro-4-fluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873906
1-(4-hydroxy-2-methoxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873959
4-amino-1-(2,3,5-trifluorophenyl)butane-1,2-diol
CID 171881078
1-(2-amino-4-fluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873797

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluoro-2-methoxyphenyl)-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-(3,5-difluoro-2-methoxyphenyl)-4-sulfanylbutane-1,2-diol (CID 171874440) is 1-(3,5-difluoro-2-methoxyphenyl)-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-(3,5-difluoro-2-methoxyphenyl)-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-(3,5-difluoro-2-methoxyphenyl)-4-sulfanylbutane-1,2-diol is COc1c(F)cc(F)cc1C(O)C(O)CCS.
What is the InChIKey of 1-(3,5-difluoro-2-methoxyphenyl)-4-sulfanylbutane-1,2-diol?
The InChIKey is YQRCLGFTOOFNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2O3S/c1-16-11-7(4-6(12)5-8(11)13)10(15)9(14)2-3-17/h4-5,9-10,14-15,17H,2-3H2,1H3.
What are the key properties of 1-(3,5-difluoro-2-methoxyphenyl)-4-sulfanylbutane-1,2-diol?
1-(3,5-difluoro-2-methoxyphenyl)-4-sulfanylbutane-1,2-diol has a molecular weight of 264.29 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluoro-2-methoxyphenyl)-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171874440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).