(2S,3R)-1-phenyl-2-phenylsulfanylhexan-3-ol

C18H22OS — CID 15257351

IUPAC(2S,3R)-1-phenyl-2-phenylsulfanylhexan-3-ol
SMILESCCC[C@@H](O)[C@H](Cc1ccccc1)Sc1ccccc1
InChIInChI=1S/C18H22OS/c1-2-9-17(19)18(14-15-10-5-3-6-11-15)20-16-12-7-4-8-13-16/h3-8,10-13,17-19H,2,9,14H2,1H3/t17-,18+/m1/s1
InChIKeyVJKGTWHFDSRMDH-MSOLQXFVSA-N
MW286.44 g/mol
LogP4.55
Rot. Bonds7

About (2S,3R)-1-phenyl-2-phenylsulfanylhexan-3-ol

(2S,3R)-1-phenyl-2-phenylsulfanylhexan-3-ol (PubChem CID 15257351) has the molecular formula C18H22OS and a molecular weight of 286.44 g/mol. Its IUPAC name is (2S,3R)-1-phenyl-2-phenylsulfanylhexan-3-ol.

Molecular Properties

Compound Name(2S,3R)-1-phenyl-2-phenylsulfanylhexan-3-ol
PubChem CID15257351
Molecular FormulaC18H22OS
Molecular Weight286.44 g/mol
Exact Mass286.14
IUPAC Name(2S,3R)-1-phenyl-2-phenylsulfanylhexan-3-ol
SMILESCCC[C@@H](O)[C@H](Cc1ccccc1)Sc1ccccc1
InChIInChI=1S/C18H22OS/c1-2-9-17(19)18(14-15-10-5-3-6-11-15)20-16-12-7-4-8-13-16/h3-8,10-13,17-19H,2,9,14H2,1H3/t17-,18+/m1/s1
InChIKeyVJKGTWHFDSRMDH-MSOLQXFVSA-N
XLogP4.55
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-phenyl-2-phenylsulfanylhexan-3-ol?
The IUPAC name of (2S,3R)-1-phenyl-2-phenylsulfanylhexan-3-ol (CID 15257351) is (2S,3R)-1-phenyl-2-phenylsulfanylhexan-3-ol.
What is the SMILES notation for (2S,3R)-1-phenyl-2-phenylsulfanylhexan-3-ol?
The canonical SMILES for (2S,3R)-1-phenyl-2-phenylsulfanylhexan-3-ol is CCC[C@@H](O)[C@H](Cc1ccccc1)Sc1ccccc1.
What is the InChIKey of (2S,3R)-1-phenyl-2-phenylsulfanylhexan-3-ol?
The InChIKey is VJKGTWHFDSRMDH-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H22OS/c1-2-9-17(19)18(14-15-10-5-3-6-11-15)20-16-12-7-4-8-13-16/h3-8,10-13,17-19H,2,9,14H2,1H3/t17-,18+/m1/s1.
What are the key properties of (2S,3R)-1-phenyl-2-phenylsulfanylhexan-3-ol?
(2S,3R)-1-phenyl-2-phenylsulfanylhexan-3-ol has a molecular weight of 286.44 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-phenyl-2-phenylsulfanylhexan-3-ol is sourced from PubChem (CID 15257351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).