(4S,5S)-3,3-dimethyl-5-phenyl-4-propan-2-yloxydithiolane

C14H20OS2 — CID 170710418

IUPAC(4S,5S)-3,3-dimethyl-5-phenyl-4-propan-2-yloxydithiolane
SMILESCC(C)O[C@H]1[C@H](c2ccccc2)SSC1(C)C
InChIInChI=1S/C14H20OS2/c1-10(2)15-13-12(16-17-14(13,3)4)11-8-6-5-7-9-11/h5-10,12-13H,1-4H3/t12-,13-/m0/s1
InChIKeyPYBXBCQYHCUESV-STQMWFEESA-N
MW268.45 g/mol
LogP4.69
Rot. Bonds3

About (4S,5S)-3,3-dimethyl-5-phenyl-4-propan-2-yloxydithiolane

(4S,5S)-3,3-dimethyl-5-phenyl-4-propan-2-yloxydithiolane (PubChem CID 170710418) has the molecular formula C14H20OS2 and a molecular weight of 268.45 g/mol. Its IUPAC name is (4S,5S)-3,3-dimethyl-5-phenyl-4-propan-2-yloxydithiolane.

Molecular Properties

Compound Name(4S,5S)-3,3-dimethyl-5-phenyl-4-propan-2-yloxydithiolane
PubChem CID170710418
Molecular FormulaC14H20OS2
Molecular Weight268.45 g/mol
Exact Mass268.10
IUPAC Name(4S,5S)-3,3-dimethyl-5-phenyl-4-propan-2-yloxydithiolane
SMILESCC(C)O[C@H]1[C@H](c2ccccc2)SSC1(C)C
InChIInChI=1S/C14H20OS2/c1-10(2)15-13-12(16-17-14(13,3)4)11-8-6-5-7-9-11/h5-10,12-13H,1-4H3/t12-,13-/m0/s1
InChIKeyPYBXBCQYHCUESV-STQMWFEESA-N
XLogP4.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.45
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-5-(3-methoxyphenyl)-3,3-dimethyldithiolane
CID 170710529
ethane;4-methoxy-3,3-dimethyl-5-phenyldithiolane;nobelium
CID 167450520
6-phenyl-4,5-dithiaspiro[2.4]heptan-7-ol
CID 170710510
(2S,3R)-2-methyl-3-phenylthiirane
CID 134929070
(2S,4S)-4-di(propan-2-yloxy)phosphoryl-5,5-dimethyl-2-phenyl-1,3-thiazolidine
CID 102022357
4,4-dimethyl-2-phenylthiolan-3-ol
CID 10856707
(2R,3S)-3-phenyl-2-propan-2-yloxyoxane
CID 101393454
dipropan-2-yl (1S,2S,3S,4S)-4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
CID 1119677
4-methoxy-5-methyl-3,3-diphenyldithiolane
CID 167155397
(1S,5R,6S,7R,8S,12S,14S,15S)-14,15-dimethoxy-14,15-dimethyl-6,7-diphenyl-3,10,13,16-tetraoxatricyclo[10.4.0.05,8]hexadecane-4,9-dione
CID 10625076
2-(2,2-dimethyl-3-propan-2-yloxycyclopropylidene)ethenylbenzene
CID 598598
(4S,5S,6S)-5-(1,3-dithian-2-yl)-2,2-dimethyl-4-phenyl-6-propan-2-yl-1,3-dioxane
CID 101077812

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-3,3-dimethyl-5-phenyl-4-propan-2-yloxydithiolane?
The IUPAC name of (4S,5S)-3,3-dimethyl-5-phenyl-4-propan-2-yloxydithiolane (CID 170710418) is (4S,5S)-3,3-dimethyl-5-phenyl-4-propan-2-yloxydithiolane.
What is the SMILES notation for (4S,5S)-3,3-dimethyl-5-phenyl-4-propan-2-yloxydithiolane?
The canonical SMILES for (4S,5S)-3,3-dimethyl-5-phenyl-4-propan-2-yloxydithiolane is CC(C)O[C@H]1[C@H](c2ccccc2)SSC1(C)C.
What is the InChIKey of (4S,5S)-3,3-dimethyl-5-phenyl-4-propan-2-yloxydithiolane?
The InChIKey is PYBXBCQYHCUESV-STQMWFEESA-N. The full InChI is InChI=1S/C14H20OS2/c1-10(2)15-13-12(16-17-14(13,3)4)11-8-6-5-7-9-11/h5-10,12-13H,1-4H3/t12-,13-/m0/s1.
What are the key properties of (4S,5S)-3,3-dimethyl-5-phenyl-4-propan-2-yloxydithiolane?
(4S,5S)-3,3-dimethyl-5-phenyl-4-propan-2-yloxydithiolane has a molecular weight of 268.45 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-3,3-dimethyl-5-phenyl-4-propan-2-yloxydithiolane is sourced from PubChem (CID 170710418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).