(1S)-3-fluoro-1-[4-[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]phenyl]propan-1-ol

C16H18FNO2S — CID 144735424

IUPAC(1S)-3-fluoro-1-[4-[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]phenyl]propan-1-ol
SMILESC=S(C)(=O)c1ccc(-c2ccc([C@@H](O)CCF)cc2)cn1
InChIInChI=1S/C16H18FNO2S/c1-21(2,20)16-8-7-14(11-18-16)12-3-5-13(6-4-12)15(19)9-10-17/h3-8,11,15,19H,1,9-10H2,2H3/t15-,21?/m0/s1
InChIKeyCNBGBVDXSQEWIA-ZDGMYTEDSA-N
MW307.39 g/mol
LogP2.85
Rot. Bonds5

About (1S)-3-fluoro-1-[4-[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]phenyl]propan-1-ol

(1S)-3-fluoro-1-[4-[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]phenyl]propan-1-ol (PubChem CID 144735424) has the molecular formula C16H18FNO2S and a molecular weight of 307.39 g/mol. Its IUPAC name is (1S)-3-fluoro-1-[4-[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]phenyl]propan-1-ol.

Molecular Properties

Compound Name(1S)-3-fluoro-1-[4-[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]phenyl]propan-1-ol
PubChem CID144735424
Molecular FormulaC16H18FNO2S
Molecular Weight307.39 g/mol
Exact Mass307.10
IUPAC Name(1S)-3-fluoro-1-[4-[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]phenyl]propan-1-ol
SMILESC=S(C)(=O)c1ccc(-c2ccc([C@@H](O)CCF)cc2)cn1
InChIInChI=1S/C16H18FNO2S/c1-21(2,20)16-8-7-14(11-18-16)12-3-5-13(6-4-12)15(19)9-10-17/h3-8,11,15,19H,1,9-10H2,2H3/t15-,21?/m0/s1
InChIKeyCNBGBVDXSQEWIA-ZDGMYTEDSA-N
XLogP2.85
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-3-fluoro-1-[4-[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]phenyl]propan-1-ol?
The IUPAC name of (1S)-3-fluoro-1-[4-[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]phenyl]propan-1-ol (CID 144735424) is (1S)-3-fluoro-1-[4-[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]phenyl]propan-1-ol.
What is the SMILES notation for (1S)-3-fluoro-1-[4-[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]phenyl]propan-1-ol?
The canonical SMILES for (1S)-3-fluoro-1-[4-[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]phenyl]propan-1-ol is C=S(C)(=O)c1ccc(-c2ccc([C@@H](O)CCF)cc2)cn1.
What is the InChIKey of (1S)-3-fluoro-1-[4-[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]phenyl]propan-1-ol?
The InChIKey is CNBGBVDXSQEWIA-ZDGMYTEDSA-N. The full InChI is InChI=1S/C16H18FNO2S/c1-21(2,20)16-8-7-14(11-18-16)12-3-5-13(6-4-12)15(19)9-10-17/h3-8,11,15,19H,1,9-10H2,2H3/t15-,21?/m0/s1.
What are the key properties of (1S)-3-fluoro-1-[4-[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]phenyl]propan-1-ol?
(1S)-3-fluoro-1-[4-[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]phenyl]propan-1-ol has a molecular weight of 307.39 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-fluoro-1-[4-[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]phenyl]propan-1-ol is sourced from PubChem (CID 144735424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).