3-butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylheptan-1-ol

C25H35FOS — CID 21333737

IUPAC3-butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylheptan-1-ol
SMILESCCCCC(CCO)(CCCC)Sc1ccc(C)cc1Cc1ccc(F)cc1
InChIInChI=1S/C25H35FOS/c1-4-6-14-25(16-17-27,15-7-5-2)28-24-13-8-20(3)18-22(24)19-21-9-11-23(26)12-10-21/h8-13,18,27H,4-7,14-17,19H2,1-3H3
InChIKeyGLOHTMWKEKVNPW-UHFFFAOYSA-N
MW402.62 g/mol
LogP7.32
Rot. Bonds12

About 3-butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylheptan-1-ol

3-butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylheptan-1-ol (PubChem CID 21333737) has the molecular formula C25H35FOS and a molecular weight of 402.62 g/mol. Its IUPAC name is 3-butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylheptan-1-ol.

Molecular Properties

Compound Name3-butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylheptan-1-ol
PubChem CID21333737
Molecular FormulaC25H35FOS
Molecular Weight402.62 g/mol
Exact Mass402.24
IUPAC Name3-butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylheptan-1-ol
SMILESCCCCC(CCO)(CCCC)Sc1ccc(C)cc1Cc1ccc(F)cc1
InChIInChI=1S/C25H35FOS/c1-4-6-14-25(16-17-27,15-7-5-2)28-24-13-8-20(3)18-22(24)19-21-9-11-23(26)12-10-21/h8-13,18,27H,4-7,14-17,19H2,1-3H3
InChIKeyGLOHTMWKEKVNPW-UHFFFAOYSA-N
XLogP7.32
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 ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylheptan-1-ol?
The IUPAC name of 3-butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylheptan-1-ol (CID 21333737) is 3-butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylheptan-1-ol.
What is the SMILES notation for 3-butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylheptan-1-ol?
The canonical SMILES for 3-butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylheptan-1-ol is CCCCC(CCO)(CCCC)Sc1ccc(C)cc1Cc1ccc(F)cc1.
What is the InChIKey of 3-butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylheptan-1-ol?
The InChIKey is GLOHTMWKEKVNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FOS/c1-4-6-14-25(16-17-27,15-7-5-2)28-24-13-8-20(3)18-22(24)19-21-9-11-23(26)12-10-21/h8-13,18,27H,4-7,14-17,19H2,1-3H3.
What are the key properties of 3-butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylheptan-1-ol?
3-butyl-3-[2-[(4-fluorophenyl)methyl]-4-methylphenyl]sulfanylheptan-1-ol has a molecular weight of 402.62 g/mol, XLogP of 7.32, 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]sulfanylheptan-1-ol is sourced from PubChem (CID 21333737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).