1-(4-fluoro-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol

C12H17FO2S — CID 171873924

IUPAC1-(4-fluoro-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol
SMILESCc1cc(C(O)C(O)CCS)cc(C)c1F
InChIInChI=1S/C12H17FO2S/c1-7-5-9(6-8(2)11(7)13)12(15)10(14)3-4-16/h5-6,10,12,14-16H,3-4H2,1-2H3
InChIKeyFPIJDPICWSVCRA-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.16
Rot. Bonds4

About 1-(4-fluoro-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol

1-(4-fluoro-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol (PubChem CID 171873924) has the molecular formula C12H17FO2S and a molecular weight of 244.33 g/mol. Its IUPAC name is 1-(4-fluoro-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-(4-fluoro-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol
PubChem CID171873924
Molecular FormulaC12H17FO2S
Molecular Weight244.33 g/mol
Exact Mass244.09
IUPAC Name1-(4-fluoro-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol
SMILESCc1cc(C(O)C(O)CCS)cc(C)c1F
InChIInChI=1S/C12H17FO2S/c1-7-5-9(6-8(2)11(7)13)12(15)10(14)3-4-16/h5-6,10,12,14-16H,3-4H2,1-2H3
InChIKeyFPIJDPICWSVCRA-UHFFFAOYSA-N
XLogP2.16
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-amino-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol
CID 171874142
1-(4-fluoro-3,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol
CID 171890049
1-(4-amino-3-methylphenyl)-4-sulfanylbutane-1,2-diol
CID 171873815
1-(4-bromo-3-methylphenyl)-4-sulfanylbutane-1,2-diol
CID 171875156
1-(2,6-dichloro-4-fluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873906
1-(2,3,4,5,6-pentafluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171874607
1-(3-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873787
1-(3-chloro-5-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873688
1-(5-amino-6-methyl-3-pyridinyl)-4-sulfanylbutane-1,2-diol
CID 171873753
1-[2-methyl-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171874604
1-(4-hydroxy-3-methoxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873963
1-(4-amino-2,6-difluorophenyl)-4-sulfanylbutane-1,2-diol
CID 171874173

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-(4-fluoro-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol (CID 171873924) is 1-(4-fluoro-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-(4-fluoro-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-(4-fluoro-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol is Cc1cc(C(O)C(O)CCS)cc(C)c1F.
What is the InChIKey of 1-(4-fluoro-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol?
The InChIKey is FPIJDPICWSVCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO2S/c1-7-5-9(6-8(2)11(7)13)12(15)10(14)3-4-16/h5-6,10,12,14-16H,3-4H2,1-2H3.
What are the key properties of 1-(4-fluoro-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol?
1-(4-fluoro-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol has a molecular weight of 244.33 g/mol, XLogP of 2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171873924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).