(2S)-3-[(2S,3R)-3-butyl-1-phenylthiiran-1-ium-2-yl]propane-1,2-diol

C15H23O2S+ — CID 101139441

IUPAC(2S)-3-[(2S,3R)-3-butyl-1-phenylthiiran-1-ium-2-yl]propane-1,2-diol
SMILESCCCC[C@@H]1[C@H](C[C@H](O)CO)[S+]1c1ccccc1
InChIInChI=1S/C15H23O2S/c1-2-3-9-14-15(10-12(17)11-16)18(14)13-7-5-4-6-8-13/h4-8,12,14-17H,2-3,9-11H2,1H3/q+1/t12-,14+,15-,18?/m0/s1
InChIKeyPBDMTUNMKHQYSS-KEAFFXMMSA-N
MW267.41 g/mol
LogP2.35
Rot. Bonds7

About (2S)-3-[(2S,3R)-3-butyl-1-phenylthiiran-1-ium-2-yl]propane-1,2-diol

(2S)-3-[(2S,3R)-3-butyl-1-phenylthiiran-1-ium-2-yl]propane-1,2-diol (PubChem CID 101139441) has the molecular formula C15H23O2S+ and a molecular weight of 267.41 g/mol. Its IUPAC name is (2S)-3-[(2S,3R)-3-butyl-1-phenylthiiran-1-ium-2-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(2S,3R)-3-butyl-1-phenylthiiran-1-ium-2-yl]propane-1,2-diol
PubChem CID101139441
Molecular FormulaC15H23O2S+
Molecular Weight267.41 g/mol
Exact Mass267.14
IUPAC Name(2S)-3-[(2S,3R)-3-butyl-1-phenylthiiran-1-ium-2-yl]propane-1,2-diol
SMILESCCCC[C@@H]1[C@H](C[C@H](O)CO)[S+]1c1ccccc1
InChIInChI=1S/C15H23O2S/c1-2-3-9-14-15(10-12(17)11-16)18(14)13-7-5-4-6-8-13/h4-8,12,14-17H,2-3,9-11H2,1H3/q+1/t12-,14+,15-,18?/m0/s1
InChIKeyPBDMTUNMKHQYSS-KEAFFXMMSA-N
XLogP2.35
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 11752850
3-(1-phenylethylsulfanyl)propane-1,2-diol
CID 79682648
3-(1-phenylhexylamino)propane-1,2-diol
CID 66176548
3-(1-phenylbutoxy)propane-1,2-diol
CID 175154206
hexane;propan-2-ol;toluene
CID 70146833
(1S)-1-phenylpentan-1-ol
CID 6992754
(5S)-5-butyl-1-[(1R)-2-hydroxy-1-phenylethyl]pyrrolidin-2-one
CID 11276994
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CID 134964704
(E)-1-phenyloct-2-en-1-ol
CID 10822082

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2S,3R)-3-butyl-1-phenylthiiran-1-ium-2-yl]propane-1,2-diol?
The IUPAC name of (2S)-3-[(2S,3R)-3-butyl-1-phenylthiiran-1-ium-2-yl]propane-1,2-diol (CID 101139441) is (2S)-3-[(2S,3R)-3-butyl-1-phenylthiiran-1-ium-2-yl]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[(2S,3R)-3-butyl-1-phenylthiiran-1-ium-2-yl]propane-1,2-diol?
The canonical SMILES for (2S)-3-[(2S,3R)-3-butyl-1-phenylthiiran-1-ium-2-yl]propane-1,2-diol is CCCC[C@@H]1[C@H](C[C@H](O)CO)[S+]1c1ccccc1.
What is the InChIKey of (2S)-3-[(2S,3R)-3-butyl-1-phenylthiiran-1-ium-2-yl]propane-1,2-diol?
The InChIKey is PBDMTUNMKHQYSS-KEAFFXMMSA-N. The full InChI is InChI=1S/C15H23O2S/c1-2-3-9-14-15(10-12(17)11-16)18(14)13-7-5-4-6-8-13/h4-8,12,14-17H,2-3,9-11H2,1H3/q+1/t12-,14+,15-,18?/m0/s1.
What are the key properties of (2S)-3-[(2S,3R)-3-butyl-1-phenylthiiran-1-ium-2-yl]propane-1,2-diol?
(2S)-3-[(2S,3R)-3-butyl-1-phenylthiiran-1-ium-2-yl]propane-1,2-diol has a molecular weight of 267.41 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2S,3R)-3-butyl-1-phenylthiiran-1-ium-2-yl]propane-1,2-diol is sourced from PubChem (CID 101139441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).