(3R,4S)-4-tert-butylsulfanyl-1,5-diphenylpent-1-yn-3-ol

C21H24OS — CID 15257347

IUPAC(3R,4S)-4-tert-butylsulfanyl-1,5-diphenylpent-1-yn-3-ol
SMILESCC(C)(C)S[C@@H](Cc1ccccc1)[C@H](O)C#Cc1ccccc1
InChIInChI=1S/C21H24OS/c1-21(2,3)23-20(16-18-12-8-5-9-13-18)19(22)15-14-17-10-6-4-7-11-17/h4-13,19-20,22H,16H2,1-3H3/t19-,20+/m1/s1
InChIKeyCJXQOZFGKQVIEO-UXHICEINSA-N
MW324.49 g/mol
LogP4.54
Rot. Bonds4

About (3R,4S)-4-tert-butylsulfanyl-1,5-diphenylpent-1-yn-3-ol

(3R,4S)-4-tert-butylsulfanyl-1,5-diphenylpent-1-yn-3-ol (PubChem CID 15257347) has the molecular formula C21H24OS and a molecular weight of 324.49 g/mol. Its IUPAC name is (3R,4S)-4-tert-butylsulfanyl-1,5-diphenylpent-1-yn-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-tert-butylsulfanyl-1,5-diphenylpent-1-yn-3-ol
PubChem CID15257347
Molecular FormulaC21H24OS
Molecular Weight324.49 g/mol
Exact Mass324.15
IUPAC Name(3R,4S)-4-tert-butylsulfanyl-1,5-diphenylpent-1-yn-3-ol
SMILESCC(C)(C)S[C@@H](Cc1ccccc1)[C@H](O)C#Cc1ccccc1
InChIInChI=1S/C21H24OS/c1-21(2,3)23-20(16-18-12-8-5-9-13-18)19(22)15-14-17-10-6-4-7-11-17/h4-13,19-20,22H,16H2,1-3H3/t19-,20+/m1/s1
InChIKeyCJXQOZFGKQVIEO-UXHICEINSA-N
XLogP4.54
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 10201894
4-Phenyl-4-(phenylsulfanyl)butan-1-ol
CID 283796
1-(1-Hydroxy-2-phenylethyl)sulfanyl-2-phenylethanol
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4-Methyl-2,6-diphenylthian-4-ol
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(1S,2S)-2-(benzylsulfanyl)cyclohexan-1-ol
CID 11831041
6-(1-Fluoro-2,2-diphenylethenyl)sulfanylhexan-1-ol
CID 176422311
(2R)-1-(4-methylphenyl)sulfanyloctan-2-ol
CID 11064924
1-Cyclohex-2-en-1-yl-4-phenylbut-3-yn-2-ol
CID 12734633
(2R)-4-benzylsulfanylbutan-2-ol
CID 13204362
1-(1,3-Dithian-2-yl)-3-phenylpropan-1-ol
CID 14547903

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-tert-butylsulfanyl-1,5-diphenylpent-1-yn-3-ol?
The IUPAC name of (3R,4S)-4-tert-butylsulfanyl-1,5-diphenylpent-1-yn-3-ol (CID 15257347) is (3R,4S)-4-tert-butylsulfanyl-1,5-diphenylpent-1-yn-3-ol.
What is the SMILES notation for (3R,4S)-4-tert-butylsulfanyl-1,5-diphenylpent-1-yn-3-ol?
The canonical SMILES for (3R,4S)-4-tert-butylsulfanyl-1,5-diphenylpent-1-yn-3-ol is CC(C)(C)S[C@@H](Cc1ccccc1)[C@H](O)C#Cc1ccccc1.
What is the InChIKey of (3R,4S)-4-tert-butylsulfanyl-1,5-diphenylpent-1-yn-3-ol?
The InChIKey is CJXQOZFGKQVIEO-UXHICEINSA-N. The full InChI is InChI=1S/C21H24OS/c1-21(2,3)23-20(16-18-12-8-5-9-13-18)19(22)15-14-17-10-6-4-7-11-17/h4-13,19-20,22H,16H2,1-3H3/t19-,20+/m1/s1.
What are the key properties of (3R,4S)-4-tert-butylsulfanyl-1,5-diphenylpent-1-yn-3-ol?
(3R,4S)-4-tert-butylsulfanyl-1,5-diphenylpent-1-yn-3-ol has a molecular weight of 324.49 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-tert-butylsulfanyl-1,5-diphenylpent-1-yn-3-ol is sourced from PubChem (CID 15257347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).