(2S,3R)-2-tert-butylsulfanyl-1-phenylhexan-3-ol

C16H26OS — CID 15257338

IUPAC(2S,3R)-2-tert-butylsulfanyl-1-phenylhexan-3-ol
SMILESCCC[C@@H](O)[C@H](Cc1ccccc1)SC(C)(C)C
InChIInChI=1S/C16H26OS/c1-5-9-14(17)15(18-16(2,3)4)12-13-10-7-6-8-11-13/h6-8,10-11,14-15,17H,5,9,12H2,1-4H3/t14-,15+/m1/s1
InChIKeyUINRQGFLLJCEEF-CABCVRRESA-N
MW266.45 g/mol
LogP4.29
Rot. Bonds6

About (2S,3R)-2-tert-butylsulfanyl-1-phenylhexan-3-ol

(2S,3R)-2-tert-butylsulfanyl-1-phenylhexan-3-ol (PubChem CID 15257338) has the molecular formula C16H26OS and a molecular weight of 266.45 g/mol. Its IUPAC name is (2S,3R)-2-tert-butylsulfanyl-1-phenylhexan-3-ol.

Molecular Properties

Compound Name(2S,3R)-2-tert-butylsulfanyl-1-phenylhexan-3-ol
PubChem CID15257338
Molecular FormulaC16H26OS
Molecular Weight266.45 g/mol
Exact Mass266.17
IUPAC Name(2S,3R)-2-tert-butylsulfanyl-1-phenylhexan-3-ol
SMILESCCC[C@@H](O)[C@H](Cc1ccccc1)SC(C)(C)C
InChIInChI=1S/C16H26OS/c1-5-9-14(17)15(18-16(2,3)4)12-13-10-7-6-8-11-13/h6-8,10-11,14-15,17H,5,9,12H2,1-4H3/t14-,15+/m1/s1
InChIKeyUINRQGFLLJCEEF-CABCVRRESA-N
XLogP4.29
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.45
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-Phenyl-2-butanol
CID 61302
1-Phenyl-2-pentanol
CID 61202
4-Phenylpentan-2-ol
CID 3018736
Benzenepropanol, alpha,beta,beta-trimethyl-
CID 106769
4-Phenyl-2-butanol, (2R)-
CID 641354
Benzenepropanol, alpha,beta-dimethyl-
CID 92543
4-Phenyl-2-butanol, (2S)-
CID 6994425
1-Phenylhex-5-en-3-ol
CID 10103699
4-Hydroxy-1-phenylpentane
CID 102788
2,2-Dimethyl-1-phenylpentan-3-ol
CID 3023089
2-(Benzylthio)ethanol
CID 77486
7-Phenylheptan-3-ol
CID 10943339

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-tert-butylsulfanyl-1-phenylhexan-3-ol?
The IUPAC name of (2S,3R)-2-tert-butylsulfanyl-1-phenylhexan-3-ol (CID 15257338) is (2S,3R)-2-tert-butylsulfanyl-1-phenylhexan-3-ol.
What is the SMILES notation for (2S,3R)-2-tert-butylsulfanyl-1-phenylhexan-3-ol?
The canonical SMILES for (2S,3R)-2-tert-butylsulfanyl-1-phenylhexan-3-ol is CCC[C@@H](O)[C@H](Cc1ccccc1)SC(C)(C)C.
What is the InChIKey of (2S,3R)-2-tert-butylsulfanyl-1-phenylhexan-3-ol?
The InChIKey is UINRQGFLLJCEEF-CABCVRRESA-N. The full InChI is InChI=1S/C16H26OS/c1-5-9-14(17)15(18-16(2,3)4)12-13-10-7-6-8-11-13/h6-8,10-11,14-15,17H,5,9,12H2,1-4H3/t14-,15+/m1/s1.
What are the key properties of (2S,3R)-2-tert-butylsulfanyl-1-phenylhexan-3-ol?
(2S,3R)-2-tert-butylsulfanyl-1-phenylhexan-3-ol has a molecular weight of 266.45 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-tert-butylsulfanyl-1-phenylhexan-3-ol is sourced from PubChem (CID 15257338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).