3-[(3-fluorophenyl)sulfinylmethyl]pentan-3-ol

C12H17FO2S — CID 114497118

IUPAC3-[(3-fluorophenyl)sulfinylmethyl]pentan-3-ol
SMILESCCC(O)(CC)CS(=O)c1cccc(F)c1
InChIInChI=1S/C12H17FO2S/c1-3-12(14,4-2)9-16(15)11-7-5-6-10(13)8-11/h5-8,14H,3-4,9H2,1-2H3
InChIKeyGATVWEUXRINPKE-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.48
Rot. Bonds5

About 3-[(3-fluorophenyl)sulfinylmethyl]pentan-3-ol

3-[(3-fluorophenyl)sulfinylmethyl]pentan-3-ol (PubChem CID 114497118) has the molecular formula C12H17FO2S and a molecular weight of 244.33 g/mol. Its IUPAC name is 3-[(3-fluorophenyl)sulfinylmethyl]pentan-3-ol.

Molecular Properties

Compound Name3-[(3-fluorophenyl)sulfinylmethyl]pentan-3-ol
PubChem CID114497118
Molecular FormulaC12H17FO2S
Molecular Weight244.33 g/mol
Exact Mass244.09
IUPAC Name3-[(3-fluorophenyl)sulfinylmethyl]pentan-3-ol
SMILESCCC(O)(CC)CS(=O)c1cccc(F)c1
InChIInChI=1S/C12H17FO2S/c1-3-12(14,4-2)9-16(15)11-7-5-6-10(13)8-11/h5-8,14H,3-4,9H2,1-2H3
InChIKeyGATVWEUXRINPKE-UHFFFAOYSA-N
XLogP2.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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(2S)-2-(3-fluorophenyl)pentan-2-ol
CID 93299056
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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenyl)sulfinylmethyl]pentan-3-ol?
The IUPAC name of 3-[(3-fluorophenyl)sulfinylmethyl]pentan-3-ol (CID 114497118) is 3-[(3-fluorophenyl)sulfinylmethyl]pentan-3-ol.
What is the SMILES notation for 3-[(3-fluorophenyl)sulfinylmethyl]pentan-3-ol?
The canonical SMILES for 3-[(3-fluorophenyl)sulfinylmethyl]pentan-3-ol is CCC(O)(CC)CS(=O)c1cccc(F)c1.
What is the InChIKey of 3-[(3-fluorophenyl)sulfinylmethyl]pentan-3-ol?
The InChIKey is GATVWEUXRINPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO2S/c1-3-12(14,4-2)9-16(15)11-7-5-6-10(13)8-11/h5-8,14H,3-4,9H2,1-2H3.
What are the key properties of 3-[(3-fluorophenyl)sulfinylmethyl]pentan-3-ol?
3-[(3-fluorophenyl)sulfinylmethyl]pentan-3-ol has a molecular weight of 244.33 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenyl)sulfinylmethyl]pentan-3-ol is sourced from PubChem (CID 114497118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).