2-[(4-fluorophenyl)sulfanylmethyl]-1-methoxybutane-1,2-diol

C12H17FO3S — CID 163489041

IUPAC2-[(4-fluorophenyl)sulfanylmethyl]-1-methoxybutane-1,2-diol
SMILESCCC(O)(CSc1ccc(F)cc1)C(O)OC
InChIInChI=1S/C12H17FO3S/c1-3-12(15,11(14)16-2)8-17-10-6-4-9(13)5-7-10/h4-7,11,14-15H,3,8H2,1-2H3
InChIKeyCLAFLGVQNXBDQI-UHFFFAOYSA-N
MW260.33 g/mol
LogP2.02
Rot. Bonds6

About 2-[(4-fluorophenyl)sulfanylmethyl]-1-methoxybutane-1,2-diol

2-[(4-fluorophenyl)sulfanylmethyl]-1-methoxybutane-1,2-diol (PubChem CID 163489041) has the molecular formula C12H17FO3S and a molecular weight of 260.33 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)sulfanylmethyl]-1-methoxybutane-1,2-diol.

Molecular Properties

Compound Name2-[(4-fluorophenyl)sulfanylmethyl]-1-methoxybutane-1,2-diol
PubChem CID163489041
Molecular FormulaC12H17FO3S
Molecular Weight260.33 g/mol
Exact Mass260.09
IUPAC Name2-[(4-fluorophenyl)sulfanylmethyl]-1-methoxybutane-1,2-diol
SMILESCCC(O)(CSc1ccc(F)cc1)C(O)OC
InChIInChI=1S/C12H17FO3S/c1-3-12(15,11(14)16-2)8-17-10-6-4-9(13)5-7-10/h4-7,11,14-15H,3,8H2,1-2H3
InChIKeyCLAFLGVQNXBDQI-UHFFFAOYSA-N
XLogP2.02
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(bromomethyl)-2-ethylbutyl]sulfanyl-4-fluorobenzene
CID 64998640
(S)-(4-ethylsulfanylphenyl)-(4-fluorophenyl)methanol
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1-(4-fluorophenyl)sulfanyl-2-phenylpropan-2-ol
CID 55068428
1-ethylsulfanyl-4-fluorobenzene;methanol
CID 178124027
1-(4-fluorophenyl)-2-methoxy-2-methylbutan-1-ol
CID 116752073
1-(4-fluorophenyl)sulfanyl-3-(2-methoxyethoxy)propan-2-ol
CID 106992365
ethyl 4-(4-fluorophenyl)sulfanyl-3-hydroxybutanoate
CID 82775915
1-(4-fluorophenyl)sulfanylheptan-2-ol
CID 66070965
1-(1,1-dimethoxypropan-2-ylsulfanyl)-4-fluorobenzene
CID 165440460
propyl 3-(4-fluorophenyl)sulfanylpropanoate
CID 78907883
2-(4-fluorophenyl)-3-methylpentan-3-ol
CID 54465662
2-ethyl-1-(3-fluoro-4-methoxyphenyl)butane-1,2-diol
CID 103449386

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)sulfanylmethyl]-1-methoxybutane-1,2-diol?
The IUPAC name of 2-[(4-fluorophenyl)sulfanylmethyl]-1-methoxybutane-1,2-diol (CID 163489041) is 2-[(4-fluorophenyl)sulfanylmethyl]-1-methoxybutane-1,2-diol.
What is the SMILES notation for 2-[(4-fluorophenyl)sulfanylmethyl]-1-methoxybutane-1,2-diol?
The canonical SMILES for 2-[(4-fluorophenyl)sulfanylmethyl]-1-methoxybutane-1,2-diol is CCC(O)(CSc1ccc(F)cc1)C(O)OC.
What is the InChIKey of 2-[(4-fluorophenyl)sulfanylmethyl]-1-methoxybutane-1,2-diol?
The InChIKey is CLAFLGVQNXBDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO3S/c1-3-12(15,11(14)16-2)8-17-10-6-4-9(13)5-7-10/h4-7,11,14-15H,3,8H2,1-2H3.
What are the key properties of 2-[(4-fluorophenyl)sulfanylmethyl]-1-methoxybutane-1,2-diol?
2-[(4-fluorophenyl)sulfanylmethyl]-1-methoxybutane-1,2-diol has a molecular weight of 260.33 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)sulfanylmethyl]-1-methoxybutane-1,2-diol is sourced from PubChem (CID 163489041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).