3-(5-fluoro-2-methylphenyl)-4,4-dimethylthian-3-ol

C14H19FOS — CID 79955360

IUPAC3-(5-fluoro-2-methylphenyl)-4,4-dimethylthian-3-ol
SMILESCc1ccc(F)cc1C1(O)CSCCC1(C)C
InChIInChI=1S/C14H19FOS/c1-10-4-5-11(15)8-12(10)14(16)9-17-7-6-13(14,2)3/h4-5,8,16H,6-7,9H2,1-3H3
InChIKeyNXKCNHGWXFSDIW-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.48
Rot. Bonds1

About 3-(5-fluoro-2-methylphenyl)-4,4-dimethylthian-3-ol

3-(5-fluoro-2-methylphenyl)-4,4-dimethylthian-3-ol (PubChem CID 79955360) has the molecular formula C14H19FOS and a molecular weight of 254.37 g/mol. Its IUPAC name is 3-(5-fluoro-2-methylphenyl)-4,4-dimethylthian-3-ol.

Molecular Properties

Compound Name3-(5-fluoro-2-methylphenyl)-4,4-dimethylthian-3-ol
PubChem CID79955360
Molecular FormulaC14H19FOS
Molecular Weight254.37 g/mol
Exact Mass254.11
IUPAC Name3-(5-fluoro-2-methylphenyl)-4,4-dimethylthian-3-ol
SMILESCc1ccc(F)cc1C1(O)CSCCC1(C)C
InChIInChI=1S/C14H19FOS/c1-10-4-5-11(15)8-12(10)14(16)9-17-7-6-13(14,2)3/h4-5,8,16H,6-7,9H2,1-3H3
InChIKeyNXKCNHGWXFSDIW-UHFFFAOYSA-N
XLogP3.48
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-methylphenyl)-4,4-dimethylthian-3-ol?
The IUPAC name of 3-(5-fluoro-2-methylphenyl)-4,4-dimethylthian-3-ol (CID 79955360) is 3-(5-fluoro-2-methylphenyl)-4,4-dimethylthian-3-ol.
What is the SMILES notation for 3-(5-fluoro-2-methylphenyl)-4,4-dimethylthian-3-ol?
The canonical SMILES for 3-(5-fluoro-2-methylphenyl)-4,4-dimethylthian-3-ol is Cc1ccc(F)cc1C1(O)CSCCC1(C)C.
What is the InChIKey of 3-(5-fluoro-2-methylphenyl)-4,4-dimethylthian-3-ol?
The InChIKey is NXKCNHGWXFSDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FOS/c1-10-4-5-11(15)8-12(10)14(16)9-17-7-6-13(14,2)3/h4-5,8,16H,6-7,9H2,1-3H3.
What are the key properties of 3-(5-fluoro-2-methylphenyl)-4,4-dimethylthian-3-ol?
3-(5-fluoro-2-methylphenyl)-4,4-dimethylthian-3-ol has a molecular weight of 254.37 g/mol, XLogP of 3.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-methylphenyl)-4,4-dimethylthian-3-ol is sourced from PubChem (CID 79955360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).