(2R,3S)-3-tert-butylsulfanyl-4-phenylbutan-2-ol

C14H22OS — CID 15257344

IUPAC(2R,3S)-3-tert-butylsulfanyl-4-phenylbutan-2-ol
SMILESC[C@@H](O)[C@H](Cc1ccccc1)SC(C)(C)C
InChIInChI=1S/C14H22OS/c1-11(15)13(16-14(2,3)4)10-12-8-6-5-7-9-12/h5-9,11,13,15H,10H2,1-4H3/t11-,13+/m1/s1
InChIKeyRRRUXPLGWZOSCJ-YPMHNXCESA-N
MW238.40 g/mol
LogP3.51
Rot. Bonds4

About (2R,3S)-3-tert-butylsulfanyl-4-phenylbutan-2-ol

(2R,3S)-3-tert-butylsulfanyl-4-phenylbutan-2-ol (PubChem CID 15257344) has the molecular formula C14H22OS and a molecular weight of 238.40 g/mol. Its IUPAC name is (2R,3S)-3-tert-butylsulfanyl-4-phenylbutan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-tert-butylsulfanyl-4-phenylbutan-2-ol
PubChem CID15257344
Molecular FormulaC14H22OS
Molecular Weight238.40 g/mol
Exact Mass238.14
IUPAC Name(2R,3S)-3-tert-butylsulfanyl-4-phenylbutan-2-ol
SMILESC[C@@H](O)[C@H](Cc1ccccc1)SC(C)(C)C
InChIInChI=1S/C14H22OS/c1-11(15)13(16-14(2,3)4)10-12-8-6-5-7-9-12/h5-9,11,13,15H,10H2,1-4H3/t11-,13+/m1/s1
InChIKeyRRRUXPLGWZOSCJ-YPMHNXCESA-N
XLogP3.51
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-tert-butylsulfanyl-4-phenylbutan-2-ol?
The IUPAC name of (2R,3S)-3-tert-butylsulfanyl-4-phenylbutan-2-ol (CID 15257344) is (2R,3S)-3-tert-butylsulfanyl-4-phenylbutan-2-ol.
What is the SMILES notation for (2R,3S)-3-tert-butylsulfanyl-4-phenylbutan-2-ol?
The canonical SMILES for (2R,3S)-3-tert-butylsulfanyl-4-phenylbutan-2-ol is C[C@@H](O)[C@H](Cc1ccccc1)SC(C)(C)C.
What is the InChIKey of (2R,3S)-3-tert-butylsulfanyl-4-phenylbutan-2-ol?
The InChIKey is RRRUXPLGWZOSCJ-YPMHNXCESA-N. The full InChI is InChI=1S/C14H22OS/c1-11(15)13(16-14(2,3)4)10-12-8-6-5-7-9-12/h5-9,11,13,15H,10H2,1-4H3/t11-,13+/m1/s1.
What are the key properties of (2R,3S)-3-tert-butylsulfanyl-4-phenylbutan-2-ol?
(2R,3S)-3-tert-butylsulfanyl-4-phenylbutan-2-ol has a molecular weight of 238.40 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-tert-butylsulfanyl-4-phenylbutan-2-ol is sourced from PubChem (CID 15257344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).