(2R,3R,5S)-2,5-dimethyl-2-(3-phenylsulfanylpropyl)oxolan-3-ol

C15H22O2S — CID 100947755

IUPAC(2R,3R,5S)-2,5-dimethyl-2-(3-phenylsulfanylpropyl)oxolan-3-ol
SMILESC[C@H]1C[C@@H](O)[C@@](C)(CCCSc2ccccc2)O1
InChIInChI=1S/C15H22O2S/c1-12-11-14(16)15(2,17-12)9-6-10-18-13-7-4-3-5-8-13/h3-5,7-8,12,14,16H,6,9-11H2,1-2H3/t12-,14+,15+/m0/s1
InChIKeyBVZDNSAAVVZZGQ-NWANDNLSSA-N
MW266.41 g/mol
LogP3.49
Rot. Bonds5

About (2R,3R,5S)-2,5-dimethyl-2-(3-phenylsulfanylpropyl)oxolan-3-ol

(2R,3R,5S)-2,5-dimethyl-2-(3-phenylsulfanylpropyl)oxolan-3-ol (PubChem CID 100947755) has the molecular formula C15H22O2S and a molecular weight of 266.41 g/mol. Its IUPAC name is (2R,3R,5S)-2,5-dimethyl-2-(3-phenylsulfanylpropyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,5S)-2,5-dimethyl-2-(3-phenylsulfanylpropyl)oxolan-3-ol
PubChem CID100947755
Molecular FormulaC15H22O2S
Molecular Weight266.41 g/mol
Exact Mass266.13
IUPAC Name(2R,3R,5S)-2,5-dimethyl-2-(3-phenylsulfanylpropyl)oxolan-3-ol
SMILESC[C@H]1C[C@@H](O)[C@@](C)(CCCSc2ccccc2)O1
InChIInChI=1S/C15H22O2S/c1-12-11-14(16)15(2,17-12)9-6-10-18-13-7-4-3-5-8-13/h3-5,7-8,12,14,16H,6,9-11H2,1-2H3/t12-,14+,15+/m0/s1
InChIKeyBVZDNSAAVVZZGQ-NWANDNLSSA-N
XLogP3.49
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-3-(2-phenylsulfanylethyl)cyclopentan-1-ol
CID 116539879
(2R,6R)-2,6-dimethyl-4-(2-phenylsulfanylethyl)morpholin-4-ium
CID 7380571
(2S,3R,5S)-2,5-dimethyl-3-phenylsulfanyl-2-prop-2-enyloxolane
CID 100944567
2-(aminomethyl)-5,5-dimethyl-2-(2-phenylsulfanylethyl)cyclopentan-1-ol
CID 79866781
(2S,6S)-2,6-dimethyl-4-(2-phenylsulfanylethyl)morpholine
CID 7380570
5-phenylsulfanylpentan-1-amine
CID 15227684
2-[methyl(2-phenylsulfanylethyl)amino]cyclohexan-1-ol
CID 102636673
1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)-3-phenylsulfanylpropan-1-one
CID 122255246
N-(3-phenylsulfanylpropyl)hydroxylamine
CID 90764549
nickel;octylsulfanylbenzene
CID 157277722
1-[1-(2-phenylsulfanylethyl)cyclopropyl]ethanone
CID 106797333
1-(2-phenylsulfanylethyl)pyrrolidine-3,4-diol
CID 106672594

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S)-2,5-dimethyl-2-(3-phenylsulfanylpropyl)oxolan-3-ol?
The IUPAC name of (2R,3R,5S)-2,5-dimethyl-2-(3-phenylsulfanylpropyl)oxolan-3-ol (CID 100947755) is (2R,3R,5S)-2,5-dimethyl-2-(3-phenylsulfanylpropyl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,5S)-2,5-dimethyl-2-(3-phenylsulfanylpropyl)oxolan-3-ol?
The canonical SMILES for (2R,3R,5S)-2,5-dimethyl-2-(3-phenylsulfanylpropyl)oxolan-3-ol is C[C@H]1C[C@@H](O)[C@@](C)(CCCSc2ccccc2)O1.
What is the InChIKey of (2R,3R,5S)-2,5-dimethyl-2-(3-phenylsulfanylpropyl)oxolan-3-ol?
The InChIKey is BVZDNSAAVVZZGQ-NWANDNLSSA-N. The full InChI is InChI=1S/C15H22O2S/c1-12-11-14(16)15(2,17-12)9-6-10-18-13-7-4-3-5-8-13/h3-5,7-8,12,14,16H,6,9-11H2,1-2H3/t12-,14+,15+/m0/s1.
What are the key properties of (2R,3R,5S)-2,5-dimethyl-2-(3-phenylsulfanylpropyl)oxolan-3-ol?
(2R,3R,5S)-2,5-dimethyl-2-(3-phenylsulfanylpropyl)oxolan-3-ol has a molecular weight of 266.41 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S)-2,5-dimethyl-2-(3-phenylsulfanylpropyl)oxolan-3-ol is sourced from PubChem (CID 100947755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).