3-butyl-3-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]heptan-2-ol

C26H37FOS — CID 20828972

IUPAC3-butyl-3-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]heptan-2-ol
SMILESCCCCC(CCCC)(CSc1ccc(C)cc1Cc1ccc(F)cc1)C(C)O
InChIInChI=1S/C26H37FOS/c1-5-7-15-26(21(4)28,16-8-6-2)19-29-25-14-9-20(3)17-23(25)18-22-10-12-24(27)13-11-22/h9-14,17,21,28H,5-8,15-16,18-19H2,1-4H3
InChIKeyQTMMEFZEPVBRNR-UHFFFAOYSA-N
MW416.65 g/mol
LogP7.56
Rot. Bonds12

About 3-butyl-3-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]heptan-2-ol

3-butyl-3-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]heptan-2-ol (PubChem CID 20828972) has the molecular formula C26H37FOS and a molecular weight of 416.65 g/mol. Its IUPAC name is 3-butyl-3-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]heptan-2-ol.

Molecular Properties

Compound Name3-butyl-3-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]heptan-2-ol
PubChem CID20828972
Molecular FormulaC26H37FOS
Molecular Weight416.65 g/mol
Exact Mass416.25
IUPAC Name3-butyl-3-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]heptan-2-ol
SMILESCCCCC(CCCC)(CSc1ccc(C)cc1Cc1ccc(F)cc1)C(C)O
InChIInChI=1S/C26H37FOS/c1-5-7-15-26(21(4)28,16-8-6-2)19-29-25-14-9-20(3)17-23(25)18-22-10-12-24(27)13-11-22/h9-14,17,21,28H,5-8,15-16,18-19H2,1-4H3
InChIKeyQTMMEFZEPVBRNR-UHFFFAOYSA-N
XLogP7.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R,5R)-3,3-dibutyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11539289
(3S,4R,5R)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11668567
(4R,5R)-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-3,3-dipentyl-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 11712315
trans-2-(p-Tolylthio)cyclohexanol
CID 11535899
trans-(1S,2S)-2-(4-methylphenyl)sulfanylcyclohexan-1-ol
CID 12922227
(1S,2R)-1-fluoro-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hexan-2-ol
CID 135060806
(1S,2S)-1-fluoro-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hexan-2-ol
CID 135061281
(1S,2R)-1-fluoro-3,3-dimethyl-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butan-2-ol
CID 135061282
(1S,2S)-1-fluoro-3,3-dimethyl-1-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butan-2-ol
CID 135061759
(2R,3S)-2-(4-tert-butylphenyl)sulfonyl-3-fluoro-3-phenylpropan-1-ol
CID 154713335
8-Ethyl-3-fluoro-10,11-dihydrodibenzo(b,f)thiepin-10-ol
CID 15581165
(3S,4S,5S)-3-butyl-3-ethyl-5-(4-fluorophenyl)-7-methyl-1,1-dioxo-4,5-dihydro-2H-1lambda6-benzothiepin-4-ol
CID 20728346

Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]heptan-2-ol?
The IUPAC name of 3-butyl-3-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]heptan-2-ol (CID 20828972) is 3-butyl-3-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]heptan-2-ol.
What is the SMILES notation for 3-butyl-3-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]heptan-2-ol?
The canonical SMILES for 3-butyl-3-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]heptan-2-ol is CCCCC(CCCC)(CSc1ccc(C)cc1Cc1ccc(F)cc1)C(C)O.
What is the InChIKey of 3-butyl-3-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]heptan-2-ol?
The InChIKey is QTMMEFZEPVBRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FOS/c1-5-7-15-26(21(4)28,16-8-6-2)19-29-25-14-9-20(3)17-23(25)18-22-10-12-24(27)13-11-22/h9-14,17,21,28H,5-8,15-16,18-19H2,1-4H3.
What are the key properties of 3-butyl-3-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]heptan-2-ol?
3-butyl-3-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]heptan-2-ol has a molecular weight of 416.65 g/mol, XLogP of 7.56, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]heptan-2-ol is sourced from PubChem (CID 20828972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).