(2S,3R,5S)-2,5-dimethyl-3-phenylsulfanyl-2-prop-2-enyloxolane

C15H20OS — CID 100944567

IUPAC(2S,3R,5S)-2,5-dimethyl-3-phenylsulfanyl-2-prop-2-enyloxolane
SMILESC=CC[C@]1(C)O[C@@H](C)C[C@H]1Sc1ccccc1
InChIInChI=1S/C15H20OS/c1-4-10-15(3)14(11-12(2)16-15)17-13-8-6-5-7-9-13/h4-9,12,14H,1,10-11H2,2-3H3/t12-,14+,15-/m0/s1
InChIKeyAWCLNTQQEFBYFQ-CFVMTHIKSA-N
MW248.39 g/mol
LogP4.29
Rot. Bonds4

About (2S,3R,5S)-2,5-dimethyl-3-phenylsulfanyl-2-prop-2-enyloxolane

(2S,3R,5S)-2,5-dimethyl-3-phenylsulfanyl-2-prop-2-enyloxolane (PubChem CID 100944567) has the molecular formula C15H20OS and a molecular weight of 248.39 g/mol. Its IUPAC name is (2S,3R,5S)-2,5-dimethyl-3-phenylsulfanyl-2-prop-2-enyloxolane.

Molecular Properties

Compound Name(2S,3R,5S)-2,5-dimethyl-3-phenylsulfanyl-2-prop-2-enyloxolane
PubChem CID100944567
Molecular FormulaC15H20OS
Molecular Weight248.39 g/mol
Exact Mass248.12
IUPAC Name(2S,3R,5S)-2,5-dimethyl-3-phenylsulfanyl-2-prop-2-enyloxolane
SMILESC=CC[C@]1(C)O[C@@H](C)C[C@H]1Sc1ccccc1
InChIInChI=1S/C15H20OS/c1-4-10-15(3)14(11-12(2)16-15)17-13-8-6-5-7-9-13/h4-9,12,14H,1,10-11H2,2-3H3/t12-,14+,15-/m0/s1
InChIKeyAWCLNTQQEFBYFQ-CFVMTHIKSA-N
XLogP4.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-2-methylcyclopropyl)sulfanylbenzene
CID 595999
(2S,3S)-3-methyl-2-phenyl-2-prop-2-enyloxirane
CID 11367280
2,2-dimethyl-3-phenylsulfanyloxirane
CID 87987628
(2R,3R,5S)-2,5-dimethyl-2-(3-phenylsulfanylpropyl)oxolan-3-ol
CID 100947755
(2R,3S)-2,3-dimethyl-2-(2-phenylsulfanylbut-3-enyl)oxirane
CID 135037338
1-ethenyl-2-phenylsulfanylcyclopropane-1-carboxylic acid
CID 70597597
2,2-dimethyl-6-phenylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 134406945
4-methyl-3-phenylsulfanyl-5,5-bis(prop-2-enyl)-2H-thiophene 1,1-dioxide
CID 6426079
(2R,3S,4R,6R)-6-methyl-2-phenylsulfanyloxane-3,4-diol
CID 97302359
3-methyl-3-prop-2-enyl-2H-1-benzofuran
CID 101045859
(2R,5S,6R)-2-but-3-enyl-4,5-dimethyl-6-phenyl-2-prop-2-enylmorpholin-3-one
CID 23649698
(3-methyl-2-phenyl-3-prop-2-enylcyclopropen-1-yl)benzene
CID 12584652

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-2,5-dimethyl-3-phenylsulfanyl-2-prop-2-enyloxolane?
The IUPAC name of (2S,3R,5S)-2,5-dimethyl-3-phenylsulfanyl-2-prop-2-enyloxolane (CID 100944567) is (2S,3R,5S)-2,5-dimethyl-3-phenylsulfanyl-2-prop-2-enyloxolane.
What is the SMILES notation for (2S,3R,5S)-2,5-dimethyl-3-phenylsulfanyl-2-prop-2-enyloxolane?
The canonical SMILES for (2S,3R,5S)-2,5-dimethyl-3-phenylsulfanyl-2-prop-2-enyloxolane is C=CC[C@]1(C)O[C@@H](C)C[C@H]1Sc1ccccc1.
What is the InChIKey of (2S,3R,5S)-2,5-dimethyl-3-phenylsulfanyl-2-prop-2-enyloxolane?
The InChIKey is AWCLNTQQEFBYFQ-CFVMTHIKSA-N. The full InChI is InChI=1S/C15H20OS/c1-4-10-15(3)14(11-12(2)16-15)17-13-8-6-5-7-9-13/h4-9,12,14H,1,10-11H2,2-3H3/t12-,14+,15-/m0/s1.
What are the key properties of (2S,3R,5S)-2,5-dimethyl-3-phenylsulfanyl-2-prop-2-enyloxolane?
(2S,3R,5S)-2,5-dimethyl-3-phenylsulfanyl-2-prop-2-enyloxolane has a molecular weight of 248.39 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-2,5-dimethyl-3-phenylsulfanyl-2-prop-2-enyloxolane is sourced from PubChem (CID 100944567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).