Hnn7HX2xal

C25H35FO2S — CID 11200929

IUPAC2-butyl-2-[[4-fluoro-2-[(4-methoxyphenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol
SMILESCCCCC(CCCC)(CO)CSC1=C(C=C(C=C1)F)CC2=CC=C(C=C2)OC
InChIInChI=1S/C25H35FO2S/c1-4-6-14-25(18-27,15-7-5-2)19-29-24-13-10-22(26)17-21(24)16-20-8-11-23(28-3)12-9-20/h8-13,17,27H,4-7,14-16,18-19H2,1-3H3
InChIKeyRTVQARXKVYWIHU-UHFFFAOYSA-N
MW418.60 g/mol
LogP7.80
Rot. Bonds13

About Hnn7HX2xal

Hnn7HX2xal (PubChem CID 11200929) has the molecular formula C25H35FO2S and a molecular weight of 418.60 g/mol. Its IUPAC name is 2-butyl-2-[[4-fluoro-2-[(4-methoxyphenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol.

Molecular Properties

Compound NameHnn7HX2xal
PubChem CID11200929
Molecular FormulaC25H35FO2S
Molecular Weight418.60 g/mol
Exact Mass418.23
IUPAC Name2-butyl-2-[[4-fluoro-2-[(4-methoxyphenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol
SMILESCCCCC(CCCC)(CO)CSC1=C(C=C(C=C1)F)CC2=CC=C(C=C2)OC
InChIInChI=1S/C25H35FO2S/c1-4-6-14-25(18-27,15-7-5-2)19-29-24-13-10-22(26)17-21(24)16-20-8-11-23(28-3)12-9-20/h8-13,17,27H,4-7,14-16,18-19H2,1-3H3
InChIKeyRTVQARXKVYWIHU-UHFFFAOYSA-N
XLogP7.80
TPSA54.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity417

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.60
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of Hnn7HX2xal?
The IUPAC name of Hnn7HX2xal (CID 11200929) is 2-butyl-2-[[4-fluoro-2-[(4-methoxyphenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol.
What is the SMILES notation for Hnn7HX2xal?
The canonical SMILES for Hnn7HX2xal is CCCCC(CCCC)(CO)CSC1=C(C=C(C=C1)F)CC2=CC=C(C=C2)OC.
What is the InChIKey of Hnn7HX2xal?
The InChIKey is RTVQARXKVYWIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FO2S/c1-4-6-14-25(18-27,15-7-5-2)19-29-24-13-10-22(26)17-21(24)16-20-8-11-23(28-3)12-9-20/h8-13,17,27H,4-7,14-16,18-19H2,1-3H3.
What are the key properties of Hnn7HX2xal?
Hnn7HX2xal has a molecular weight of 418.60 g/mol, XLogP of 7.80, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Hnn7HX2xal is sourced from PubChem (CID 11200929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).