(2S,3R,4S)-2,4-dimethyl-2-(3-methylbutyl)-3-phenylsulfanyloxolane

C17H26OS — CID 10660269

IUPAC(2S,3R,4S)-2,4-dimethyl-2-(3-methylbutyl)-3-phenylsulfanyloxolane
SMILESCC(C)CC[C@]1(C)OC[C@H](C)[C@H]1Sc1ccccc1
InChIInChI=1S/C17H26OS/c1-13(2)10-11-17(4)16(14(3)12-18-17)19-15-8-6-5-7-9-15/h5-9,13-14,16H,10-12H2,1-4H3/t14-,16+,17-/m0/s1
InChIKeyUWPFUIFWBYGULI-UAGQMJEPSA-N
MW278.46 g/mol
LogP5.01
Rot. Bonds5

About (2S,3R,4S)-2,4-dimethyl-2-(3-methylbutyl)-3-phenylsulfanyloxolane

(2S,3R,4S)-2,4-dimethyl-2-(3-methylbutyl)-3-phenylsulfanyloxolane (PubChem CID 10660269) has the molecular formula C17H26OS and a molecular weight of 278.46 g/mol. Its IUPAC name is (2S,3R,4S)-2,4-dimethyl-2-(3-methylbutyl)-3-phenylsulfanyloxolane.

Molecular Properties

Compound Name(2S,3R,4S)-2,4-dimethyl-2-(3-methylbutyl)-3-phenylsulfanyloxolane
PubChem CID10660269
Molecular FormulaC17H26OS
Molecular Weight278.46 g/mol
Exact Mass278.17
IUPAC Name(2S,3R,4S)-2,4-dimethyl-2-(3-methylbutyl)-3-phenylsulfanyloxolane
SMILESCC(C)CC[C@]1(C)OC[C@H](C)[C@H]1Sc1ccccc1
InChIInChI=1S/C17H26OS/c1-13(2)10-11-17(4)16(14(3)12-18-17)19-15-8-6-5-7-9-15/h5-9,13-14,16H,10-12H2,1-4H3/t14-,16+,17-/m0/s1
InChIKeyUWPFUIFWBYGULI-UAGQMJEPSA-N
XLogP5.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.46
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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2,2-Dimethyl-5-(phenylthio)tetrahydrofuran
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(3S,4S,6S)-2-ethyl-6-(4-fluorophenyl)sulfanyl-3,4,5-trimethyloxane
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Oxirane, 2,2-dimethyl-3-[3,7-dimethyl-9-(phenylthio)-3,7-nonadienyl]
CID 5367552
(2S,3R)-2-methyl-2-(4-methylpent-3-enyl)-3-(phenylsulfanylmethyl)oxirane
CID 11118886
(2R)-2-[(2R)-2-methyl-4-phenylsulfanylbutyl]oxirane
CID 11276103
2-(1-Phenylsulfanylcyclohexyl)oxolane
CID 11425510
[(1-Methoxypentadecyl)sulfanyl]benzene
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CID 13394954

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2,4-dimethyl-2-(3-methylbutyl)-3-phenylsulfanyloxolane?
The IUPAC name of (2S,3R,4S)-2,4-dimethyl-2-(3-methylbutyl)-3-phenylsulfanyloxolane (CID 10660269) is (2S,3R,4S)-2,4-dimethyl-2-(3-methylbutyl)-3-phenylsulfanyloxolane.
What is the SMILES notation for (2S,3R,4S)-2,4-dimethyl-2-(3-methylbutyl)-3-phenylsulfanyloxolane?
The canonical SMILES for (2S,3R,4S)-2,4-dimethyl-2-(3-methylbutyl)-3-phenylsulfanyloxolane is CC(C)CC[C@]1(C)OC[C@H](C)[C@H]1Sc1ccccc1.
What is the InChIKey of (2S,3R,4S)-2,4-dimethyl-2-(3-methylbutyl)-3-phenylsulfanyloxolane?
The InChIKey is UWPFUIFWBYGULI-UAGQMJEPSA-N. The full InChI is InChI=1S/C17H26OS/c1-13(2)10-11-17(4)16(14(3)12-18-17)19-15-8-6-5-7-9-15/h5-9,13-14,16H,10-12H2,1-4H3/t14-,16+,17-/m0/s1.
What are the key properties of (2S,3R,4S)-2,4-dimethyl-2-(3-methylbutyl)-3-phenylsulfanyloxolane?
(2S,3R,4S)-2,4-dimethyl-2-(3-methylbutyl)-3-phenylsulfanyloxolane has a molecular weight of 278.46 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-2,4-dimethyl-2-(3-methylbutyl)-3-phenylsulfanyloxolane is sourced from PubChem (CID 10660269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).