(6S)-6-[(2S)-oxiran-2-yl]-2-phenylsulfanyl-2-propan-2-yloxane

C16H22O2S — CID 135050719

IUPAC(6S)-6-[(2S)-oxiran-2-yl]-2-phenylsulfanyl-2-propan-2-yloxane
SMILESCC(C)C1(Sc2ccccc2)CCC[C@@H]([C@@H]2CO2)O1
InChIInChI=1S/C16H22O2S/c1-12(2)16(19-13-7-4-3-5-8-13)10-6-9-14(18-16)15-11-17-15/h3-5,7-8,12,14-15H,6,9-11H2,1-2H3/t14-,15-,16?/m0/s1
InChIKeyCPCMMHRJTUYVQD-KSCSMHSMSA-N
MW278.42 g/mol
LogP4.10
Rot. Bonds4

About (6S)-6-[(2S)-oxiran-2-yl]-2-phenylsulfanyl-2-propan-2-yloxane

(6S)-6-[(2S)-oxiran-2-yl]-2-phenylsulfanyl-2-propan-2-yloxane (PubChem CID 135050719) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is (6S)-6-[(2S)-oxiran-2-yl]-2-phenylsulfanyl-2-propan-2-yloxane.

Molecular Properties

Compound Name(6S)-6-[(2S)-oxiran-2-yl]-2-phenylsulfanyl-2-propan-2-yloxane
PubChem CID135050719
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Name(6S)-6-[(2S)-oxiran-2-yl]-2-phenylsulfanyl-2-propan-2-yloxane
SMILESCC(C)C1(Sc2ccccc2)CCC[C@@H]([C@@H]2CO2)O1
InChIInChI=1S/C16H22O2S/c1-12(2)16(19-13-7-4-3-5-8-13)10-6-9-14(18-16)15-11-17-15/h3-5,7-8,12,14-15H,6,9-11H2,1-2H3/t14-,15-,16?/m0/s1
InChIKeyCPCMMHRJTUYVQD-KSCSMHSMSA-N
XLogP4.10
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 54.10
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

(3S,4S,6S)-2-ethyl-6-(4-fluorophenyl)sulfanyl-3,4,5-trimethyloxane
CID 174062837
Oxirane, 2,2-dimethyl-3-[3,7-dimethyl-9-(phenylthio)-3,7-nonadienyl]
CID 5367552
(1S,2S)-2-methyl-1-(1-phenylsulfanylcyclohexyl)propane-1,3-diol
CID 13542714
(2R,3R)-2-decyl-3-(5-methylhexyl)-2-(4-methylphenyl)sulfinyloxirane
CID 14025357
(2R,3S)-6-(benzenesulfonyl)-2-[(2S)-butan-2-yl]-3-methyloxane
CID 14608964
(2S,3S)-3-methyl-2-(1-phenylsulfanylcyclohexyl)oxetane
CID 15314914
3-[(1R,2R,4S,5S)-4-(2-hydroxyethyl)-5-phenylsulfanyl-3-oxabicyclo[3.1.0]hexan-2-yl]propan-1-ol
CID 15429828
(2S,4S,6R)-4-hexyl-4,6-dimethyl-6-phenylsulfanyl-2-propan-2-yl-1,3-dioxane
CID 134878898
(2R,3S)-2-pentyl-3-(phenylsulfanylmethoxymethyl)oxirane
CID 134880405
(2S,3R)-2-(phenylsulfanylmethoxymethyl)-3-propyloxirane
CID 134880406
(2S,3R)-2-(3,7-dimethyloctyl)-2-methyl-3-(phenylsulfanylmethyl)oxirane
CID 134881675
(6S)-2-methyl-6-[(2S)-oxiran-2-yl]-2-phenylsulfanyloxane
CID 134890458

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(2S)-oxiran-2-yl]-2-phenylsulfanyl-2-propan-2-yloxane?
The IUPAC name of (6S)-6-[(2S)-oxiran-2-yl]-2-phenylsulfanyl-2-propan-2-yloxane (CID 135050719) is (6S)-6-[(2S)-oxiran-2-yl]-2-phenylsulfanyl-2-propan-2-yloxane.
What is the SMILES notation for (6S)-6-[(2S)-oxiran-2-yl]-2-phenylsulfanyl-2-propan-2-yloxane?
The canonical SMILES for (6S)-6-[(2S)-oxiran-2-yl]-2-phenylsulfanyl-2-propan-2-yloxane is CC(C)C1(Sc2ccccc2)CCC[C@@H]([C@@H]2CO2)O1.
What is the InChIKey of (6S)-6-[(2S)-oxiran-2-yl]-2-phenylsulfanyl-2-propan-2-yloxane?
The InChIKey is CPCMMHRJTUYVQD-KSCSMHSMSA-N. The full InChI is InChI=1S/C16H22O2S/c1-12(2)16(19-13-7-4-3-5-8-13)10-6-9-14(18-16)15-11-17-15/h3-5,7-8,12,14-15H,6,9-11H2,1-2H3/t14-,15-,16?/m0/s1.
What are the key properties of (6S)-6-[(2S)-oxiran-2-yl]-2-phenylsulfanyl-2-propan-2-yloxane?
(6S)-6-[(2S)-oxiran-2-yl]-2-phenylsulfanyl-2-propan-2-yloxane has a molecular weight of 278.42 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(2S)-oxiran-2-yl]-2-phenylsulfanyl-2-propan-2-yloxane is sourced from PubChem (CID 135050719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).