2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]hexan-1-ol

C25H35FOS — CID 22325199

IUPAC2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]hexan-1-ol
SMILESCCCCC(CO)(CCCC)CSc1ccc(C)cc1Cc1ccc(F)cc1
InChIInChI=1S/C25H35FOS/c1-4-6-14-25(18-27,15-7-5-2)19-28-24-13-8-20(3)16-22(24)17-21-9-11-23(26)12-10-21/h8-13,16,27H,4-7,14-15,17-19H2,1-3H3
InChIKeyIRMDDDHGMUGNNE-UHFFFAOYSA-N
MW402.62 g/mol
LogP7.18
Rot. Bonds12

About 2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]hexan-1-ol

2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]hexan-1-ol (PubChem CID 22325199) has the molecular formula C25H35FOS and a molecular weight of 402.62 g/mol. Its IUPAC name is 2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]hexan-1-ol.

Molecular Properties

Compound Name2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]hexan-1-ol
PubChem CID22325199
Molecular FormulaC25H35FOS
Molecular Weight402.62 g/mol
Exact Mass402.24
IUPAC Name2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]hexan-1-ol
SMILESCCCCC(CO)(CCCC)CSc1ccc(C)cc1Cc1ccc(F)cc1
InChIInChI=1S/C25H35FOS/c1-4-6-14-25(18-27,15-7-5-2)19-28-24-13-8-20(3)16-22(24)17-21-9-11-23(26)12-10-21/h8-13,16,27H,4-7,14-15,17-19H2,1-3H3
InChIKeyIRMDDDHGMUGNNE-UHFFFAOYSA-N
XLogP7.18
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]hexan-1-ol?
The IUPAC name of 2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]hexan-1-ol (CID 22325199) is 2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]hexan-1-ol.
What is the SMILES notation for 2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]hexan-1-ol?
The canonical SMILES for 2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]hexan-1-ol is CCCCC(CO)(CCCC)CSc1ccc(C)cc1Cc1ccc(F)cc1.
What is the InChIKey of 2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]hexan-1-ol?
The InChIKey is IRMDDDHGMUGNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FOS/c1-4-6-14-25(18-27,15-7-5-2)19-28-24-13-8-20(3)16-22(24)17-21-9-11-23(26)12-10-21/h8-13,16,27H,4-7,14-15,17-19H2,1-3H3.
What are the key properties of 2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]hexan-1-ol?
2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]hexan-1-ol has a molecular weight of 402.62 g/mol, XLogP of 7.18, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-[[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylmethyl]hexan-1-ol is sourced from PubChem (CID 22325199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).