(2S,3R)-1-[4-(2-decylsulfanylpyrimidin-5-yl)phenoxy]-3-fluorohexan-2-ol

C26H39FN2O2S — CID 18658274

IUPAC(2S,3R)-1-[4-(2-decylsulfanylpyrimidin-5-yl)phenoxy]-3-fluorohexan-2-ol
SMILESCCCCCCCCCCSc1ncc(-c2ccc(OC[C@H](O)[C@H](F)CCC)cc2)cn1
InChIInChI=1S/C26H39FN2O2S/c1-3-5-6-7-8-9-10-11-17-32-26-28-18-22(19-29-26)21-13-15-23(16-14-21)31-20-25(30)24(27)12-4-2/h13-16,18-19,24-25,30H,3-12,17,20H2,1-2H3/t24-,25+/m1/s1
InChIKeyJBLRPKJDCRPOPI-RPBOFIJWSA-N
MW462.68 g/mol
LogP7.25
Rot. Bonds17

About (2S,3R)-1-[4-(2-decylsulfanylpyrimidin-5-yl)phenoxy]-3-fluorohexan-2-ol

(2S,3R)-1-[4-(2-decylsulfanylpyrimidin-5-yl)phenoxy]-3-fluorohexan-2-ol (PubChem CID 18658274) has the molecular formula C26H39FN2O2S and a molecular weight of 462.68 g/mol. Its IUPAC name is (2S,3R)-1-[4-(2-decylsulfanylpyrimidin-5-yl)phenoxy]-3-fluorohexan-2-ol.

Molecular Properties

Compound Name(2S,3R)-1-[4-(2-decylsulfanylpyrimidin-5-yl)phenoxy]-3-fluorohexan-2-ol
PubChem CID18658274
Molecular FormulaC26H39FN2O2S
Molecular Weight462.68 g/mol
Exact Mass462.27
IUPAC Name(2S,3R)-1-[4-(2-decylsulfanylpyrimidin-5-yl)phenoxy]-3-fluorohexan-2-ol
SMILESCCCCCCCCCCSc1ncc(-c2ccc(OC[C@H](O)[C@H](F)CCC)cc2)cn1
InChIInChI=1S/C26H39FN2O2S/c1-3-5-6-7-8-9-10-11-17-32-26-28-18-22(19-29-26)21-13-15-23(16-14-21)31-20-25(30)24(27)12-4-2/h13-16,18-19,24-25,30H,3-12,17,20H2,1-2H3/t24-,25+/m1/s1
InChIKeyJBLRPKJDCRPOPI-RPBOFIJWSA-N
XLogP7.25
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.68
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-octoxyphenyl)-2-undecylsulfanylpyrimidine
CID 14401073
5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-octoxypyrimidine
CID 18658272
ethyl (2R)-2-[4-(2-decylsulfanylpyrimidin-5-yl)phenoxy]propanoate
CID 70389112
octyl (2R)-2-[4-(2-nonylsulfanylpyrimidin-5-yl)phenoxy]propanoate
CID 70388751
5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-heptylphenyl)pyrimidine
CID 139670464
5-[4-[(2R,3R)-2,3-difluorohexoxy]phenyl]-2-(4-octylphenyl)pyrimidine
CID 139670467
[4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-3-methylpentanoate
CID 54454849
[4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate;[4-(2-hexylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate
CID 158114038
[4-(2-dodecylsulfanylpyrimidin-5-yl)phenyl] 2-chloro-4-methylpentanoate
CID 88626384
2-[4-(2-fluorononoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
CID 54419538
2-[4-(2-fluoroheptoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
CID 54512146
5-(4-decoxyphenyl)-2-[4-(2-fluoroundecoxy)phenyl]pyrimidine
CID 54471281

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[4-(2-decylsulfanylpyrimidin-5-yl)phenoxy]-3-fluorohexan-2-ol?
The IUPAC name of (2S,3R)-1-[4-(2-decylsulfanylpyrimidin-5-yl)phenoxy]-3-fluorohexan-2-ol (CID 18658274) is (2S,3R)-1-[4-(2-decylsulfanylpyrimidin-5-yl)phenoxy]-3-fluorohexan-2-ol.
What is the SMILES notation for (2S,3R)-1-[4-(2-decylsulfanylpyrimidin-5-yl)phenoxy]-3-fluorohexan-2-ol?
The canonical SMILES for (2S,3R)-1-[4-(2-decylsulfanylpyrimidin-5-yl)phenoxy]-3-fluorohexan-2-ol is CCCCCCCCCCSc1ncc(-c2ccc(OC[C@H](O)[C@H](F)CCC)cc2)cn1.
What is the InChIKey of (2S,3R)-1-[4-(2-decylsulfanylpyrimidin-5-yl)phenoxy]-3-fluorohexan-2-ol?
The InChIKey is JBLRPKJDCRPOPI-RPBOFIJWSA-N. The full InChI is InChI=1S/C26H39FN2O2S/c1-3-5-6-7-8-9-10-11-17-32-26-28-18-22(19-29-26)21-13-15-23(16-14-21)31-20-25(30)24(27)12-4-2/h13-16,18-19,24-25,30H,3-12,17,20H2,1-2H3/t24-,25+/m1/s1.
What are the key properties of (2S,3R)-1-[4-(2-decylsulfanylpyrimidin-5-yl)phenoxy]-3-fluorohexan-2-ol?
(2S,3R)-1-[4-(2-decylsulfanylpyrimidin-5-yl)phenoxy]-3-fluorohexan-2-ol has a molecular weight of 462.68 g/mol, XLogP of 7.25, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[4-(2-decylsulfanylpyrimidin-5-yl)phenoxy]-3-fluorohexan-2-ol is sourced from PubChem (CID 18658274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).