1-(3-fluoro-4-methoxyphenyl)-2-propan-2-ylsulfanylethanol

C12H17FO2S — CID 65134806

IUPAC1-(3-fluoro-4-methoxyphenyl)-2-propan-2-ylsulfanylethanol
SMILESCOc1ccc(C(O)CSC(C)C)cc1F
InChIInChI=1S/C12H17FO2S/c1-8(2)16-7-11(14)9-4-5-12(15-3)10(13)6-9/h4-6,8,11,14H,7H2,1-3H3
InChIKeyDDVVSCSZJYKNNZ-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.01
Rot. Bonds5

About 1-(3-fluoro-4-methoxyphenyl)-2-propan-2-ylsulfanylethanol

1-(3-fluoro-4-methoxyphenyl)-2-propan-2-ylsulfanylethanol (PubChem CID 65134806) has the molecular formula C12H17FO2S and a molecular weight of 244.33 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-2-propan-2-ylsulfanylethanol.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-2-propan-2-ylsulfanylethanol
PubChem CID65134806
Molecular FormulaC12H17FO2S
Molecular Weight244.33 g/mol
Exact Mass244.09
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-2-propan-2-ylsulfanylethanol
SMILESCOc1ccc(C(O)CSC(C)C)cc1F
InChIInChI=1S/C12H17FO2S/c1-8(2)16-7-11(14)9-4-5-12(15-3)10(13)6-9/h4-6,8,11,14H,7H2,1-3H3
InChIKeyDDVVSCSZJYKNNZ-UHFFFAOYSA-N
XLogP3.01
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethylsulfanyl-1-(3-fluoro-4-methoxyphenyl)ethanol
CID 65130437
2-amino-1-(3-fluoro-4-methoxyphenyl)ethanol
CID 13079645
(1R)-2-bromo-1-(3-fluoro-4-methoxyphenyl)ethanol
CID 83000611
1-(3-fluoro-4-methoxyphenyl)undecan-1-ol
CID 65151223
2-(diethylamino)-1-(3-fluoro-4-methoxyphenyl)ethanol
CID 112510192
1-(3-fluoro-4-methoxyphenyl)pentane-1,5-diol
CID 112509946
1-(3-fluoro-4-methoxyphenyl)-2-[(5-methyl-2-pyridinyl)sulfanyl]ethanol
CID 110905203
1-(3-fluoro-4-methoxyphenyl)-2-propoxyethanol
CID 62797147
1-(3-fluoro-4-methoxyphenyl)-3-methylidenepentan-1-ol
CID 115817551
2-ethyl-1-(3-fluoro-4-methoxyphenyl)-2-methoxybutan-1-ol
CID 116752804
(1R)-2-azido-1-(3-fluoro-4-methoxyphenyl)ethanol
CID 83093152
(1R,3R)-3-amino-4,4,4-trifluoro-1-(3-fluoro-4-methoxyphenyl)butan-1-ol
CID 171237844

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-2-propan-2-ylsulfanylethanol?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-2-propan-2-ylsulfanylethanol (CID 65134806) is 1-(3-fluoro-4-methoxyphenyl)-2-propan-2-ylsulfanylethanol.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-2-propan-2-ylsulfanylethanol?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-2-propan-2-ylsulfanylethanol is COc1ccc(C(O)CSC(C)C)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-2-propan-2-ylsulfanylethanol?
The InChIKey is DDVVSCSZJYKNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO2S/c1-8(2)16-7-11(14)9-4-5-12(15-3)10(13)6-9/h4-6,8,11,14H,7H2,1-3H3.
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-2-propan-2-ylsulfanylethanol?
1-(3-fluoro-4-methoxyphenyl)-2-propan-2-ylsulfanylethanol has a molecular weight of 244.33 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-2-propan-2-ylsulfanylethanol is sourced from PubChem (CID 65134806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).