(6S)-2-methyl-6-[(2S)-oxiran-2-yl]-2-phenylsulfanyloxane

C14H18O2S — CID 134890458

IUPAC(6S)-2-methyl-6-[(2S)-oxiran-2-yl]-2-phenylsulfanyloxane
SMILESCC1(Sc2ccccc2)CCC[C@@H]([C@@H]2CO2)O1
InChIInChI=1S/C14H18O2S/c1-14(17-11-6-3-2-4-7-11)9-5-8-12(16-14)13-10-15-13/h2-4,6-7,12-13H,5,8-10H2,1H3/t12-,13-,14?/m0/s1
InChIKeyHZOWLMVAGFGRMV-RFHHWMCGSA-N
MW250.36 g/mol
LogP3.46
Rot. Bonds3

About (6S)-2-methyl-6-[(2S)-oxiran-2-yl]-2-phenylsulfanyloxane

(6S)-2-methyl-6-[(2S)-oxiran-2-yl]-2-phenylsulfanyloxane (PubChem CID 134890458) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is (6S)-2-methyl-6-[(2S)-oxiran-2-yl]-2-phenylsulfanyloxane.

Molecular Properties

Compound Name(6S)-2-methyl-6-[(2S)-oxiran-2-yl]-2-phenylsulfanyloxane
PubChem CID134890458
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Name(6S)-2-methyl-6-[(2S)-oxiran-2-yl]-2-phenylsulfanyloxane
SMILESCC1(Sc2ccccc2)CCC[C@@H]([C@@H]2CO2)O1
InChIInChI=1S/C14H18O2S/c1-14(17-11-6-3-2-4-7-11)9-5-8-12(16-14)13-10-15-13/h2-4,6-7,12-13H,5,8-10H2,1H3/t12-,13-,14?/m0/s1
InChIKeyHZOWLMVAGFGRMV-RFHHWMCGSA-N
XLogP3.46
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(Phenylsulfanyl)methyl]oxane
CID 13757446
(2R,3R,4S,5R,6S)-2-ethyl-4-fluoro-6-phenylsulfanyloxane-3,5-diol
CID 167531783
2-Ethyl-4-fluoro-6-phenylsulfanyloxane-3,5-diol
CID 167666768
(2S,3R,4S,5R)-3,4,5-trimethoxy-2-phenylsulfanyloxane
CID 11847238
1-Methoxy-1-phenylsulfanyloctan-2-ol
CID 12572021
(2S,3R)-2-pent-4-enyl-3-(phenylsulfanylmethyl)oxirane
CID 15032882
(R)-(2-Methoxyoctyl)(phenyl)sulfane
CID 85090303
(2R,3R,4S,5R,6R)-3,4,5-trimethoxy-2-(methoxymethyl)-6-phenylsulfanyloxane
CID 134878521
(2R,3S)-2-pentyl-3-(phenylsulfanylmethoxymethyl)oxirane
CID 134880405
(2S,3R)-2-(phenylsulfanylmethoxymethyl)-3-propyloxirane
CID 134880406
(2S,6S)-2-(benzenesulfonyl)-6-butyloxane
CID 134882688
(2R,3S)-2-(methoxymethyl)-3-(phenylsulfanylmethoxymethyl)oxirane
CID 134896134

Frequently Asked Questions

What is the IUPAC name of (6S)-2-methyl-6-[(2S)-oxiran-2-yl]-2-phenylsulfanyloxane?
The IUPAC name of (6S)-2-methyl-6-[(2S)-oxiran-2-yl]-2-phenylsulfanyloxane (CID 134890458) is (6S)-2-methyl-6-[(2S)-oxiran-2-yl]-2-phenylsulfanyloxane.
What is the SMILES notation for (6S)-2-methyl-6-[(2S)-oxiran-2-yl]-2-phenylsulfanyloxane?
The canonical SMILES for (6S)-2-methyl-6-[(2S)-oxiran-2-yl]-2-phenylsulfanyloxane is CC1(Sc2ccccc2)CCC[C@@H]([C@@H]2CO2)O1.
What is the InChIKey of (6S)-2-methyl-6-[(2S)-oxiran-2-yl]-2-phenylsulfanyloxane?
The InChIKey is HZOWLMVAGFGRMV-RFHHWMCGSA-N. The full InChI is InChI=1S/C14H18O2S/c1-14(17-11-6-3-2-4-7-11)9-5-8-12(16-14)13-10-15-13/h2-4,6-7,12-13H,5,8-10H2,1H3/t12-,13-,14?/m0/s1.
What are the key properties of (6S)-2-methyl-6-[(2S)-oxiran-2-yl]-2-phenylsulfanyloxane?
(6S)-2-methyl-6-[(2S)-oxiran-2-yl]-2-phenylsulfanyloxane has a molecular weight of 250.36 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-methyl-6-[(2S)-oxiran-2-yl]-2-phenylsulfanyloxane is sourced from PubChem (CID 134890458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).