(2S,3R)-1-phenyl-2-propan-2-ylsulfanylhexan-3-ol

C15H24OS — CID 15257350

IUPAC(2S,3R)-1-phenyl-2-propan-2-ylsulfanylhexan-3-ol
SMILESCCC[C@@H](O)[C@H](Cc1ccccc1)SC(C)C
InChIInChI=1S/C15H24OS/c1-4-8-14(16)15(17-12(2)3)11-13-9-6-5-7-10-13/h5-7,9-10,12,14-16H,4,8,11H2,1-3H3/t14-,15+/m1/s1
InChIKeyCZFIJWHWMSWLBQ-CABCVRRESA-N
MW252.42 g/mol
LogP3.90
Rot. Bonds7

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

(2S,3R)-1-phenyl-2-propan-2-ylsulfanylhexan-3-ol (PubChem CID 15257350) has the molecular formula C15H24OS and a molecular weight of 252.42 g/mol. Its IUPAC name is (2S,3R)-1-phenyl-2-propan-2-ylsulfanylhexan-3-ol.

Molecular Properties

Compound Name(2S,3R)-1-phenyl-2-propan-2-ylsulfanylhexan-3-ol
PubChem CID15257350
Molecular FormulaC15H24OS
Molecular Weight252.42 g/mol
Exact Mass252.15
IUPAC Name(2S,3R)-1-phenyl-2-propan-2-ylsulfanylhexan-3-ol
SMILESCCC[C@@H](O)[C@H](Cc1ccccc1)SC(C)C
InChIInChI=1S/C15H24OS/c1-4-8-14(16)15(17-12(2)3)11-13-9-6-5-7-10-13/h5-7,9-10,12,14-16H,4,8,11H2,1-3H3/t14-,15+/m1/s1
InChIKeyCZFIJWHWMSWLBQ-CABCVRRESA-N
XLogP3.90
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.42
LogP ≤ 53.90
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-propan-2-ylsulfanylhexan-3-ol?
The IUPAC name of (2S,3R)-1-phenyl-2-propan-2-ylsulfanylhexan-3-ol (CID 15257350) is (2S,3R)-1-phenyl-2-propan-2-ylsulfanylhexan-3-ol.
What is the SMILES notation for (2S,3R)-1-phenyl-2-propan-2-ylsulfanylhexan-3-ol?
The canonical SMILES for (2S,3R)-1-phenyl-2-propan-2-ylsulfanylhexan-3-ol is CCC[C@@H](O)[C@H](Cc1ccccc1)SC(C)C.
What is the InChIKey of (2S,3R)-1-phenyl-2-propan-2-ylsulfanylhexan-3-ol?
The InChIKey is CZFIJWHWMSWLBQ-CABCVRRESA-N. The full InChI is InChI=1S/C15H24OS/c1-4-8-14(16)15(17-12(2)3)11-13-9-6-5-7-10-13/h5-7,9-10,12,14-16H,4,8,11H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of (2S,3R)-1-phenyl-2-propan-2-ylsulfanylhexan-3-ol?
(2S,3R)-1-phenyl-2-propan-2-ylsulfanylhexan-3-ol has a molecular weight of 252.42 g/mol, XLogP of 3.90, 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-propan-2-ylsulfanylhexan-3-ol is sourced from PubChem (CID 15257350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).