tert-butyl (4S)-4-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C15H29NO3S2 — CID 11290617

IUPACtert-butyl (4S)-4-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCSC(SCC)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO3S2/c1-8-20-12(21-9-2)11-10-18-15(6,7)16(11)13(17)19-14(3,4)5/h11-12H,8-10H2,1-7H3/t11-/m0/s1
InChIKeyCLANYUPPUMEOAC-NSHDSACASA-N
MW335.54 g/mol
LogP4.19
Rot. Bonds5

About tert-butyl (4S)-4-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 11290617) has the molecular formula C15H29NO3S2 and a molecular weight of 335.54 g/mol. Its IUPAC name is tert-butyl (4S)-4-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID11290617
Molecular FormulaC15H29NO3S2
Molecular Weight335.54 g/mol
Exact Mass335.16
IUPAC Nametert-butyl (4S)-4-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCSC(SCC)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO3S2/c1-8-20-12(21-9-2)11-10-18-15(6,7)16(11)13(17)19-14(3,4)5/h11-12H,8-10H2,1-7H3/t11-/m0/s1
InChIKeyCLANYUPPUMEOAC-NSHDSACASA-N
XLogP4.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.54
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidine-3-carboxylate
CID 20624366
(4R)-3-(Tert-butoxycarbonyl)-4-hydroxymethyl-2,2-dimethyl-1,3-thiazolidine
CID 60068811
Tert-butyl 4-(1,3-dithian-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 72163766
Tert-butyl 4-(1,3-dithiolan-2-yl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 102100788
tert-butyl (4S)-2,2-dimethyl-4-(2-methylsulfanylethyl)-1,3-oxazolidine-3-carboxylate
CID 15817644
Tert-butyl 2,2-dimethyl-4-(sulfanylmethyl)-1,3-oxazolidine-3-carboxylate
CID 21601868
tert-Butyl (4S)-2,2-dimethyl-4-[(methylsulfanyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 58893797
tert-butyl (4S)-4-(hydroxymethyl)-2,2-dimethyl-1,3-thiazolidine-3-carboxylate
CID 60068814
(4S)-2,2-dimethyl-4-(methylsulfanylmethyl)-1,3-oxazolidine-3-carboxylic acid
CID 69483719
Tert-butyl 2,2-dimethyl-4-(2-sulfanylethyl)-1,3-oxazolidine-3-carboxylate
CID 91014293
(4R)-4-(acetylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 118310661
(4R)-4-(butylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 118310757

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 11290617) is tert-butyl (4S)-4-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCSC(SCC)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is CLANYUPPUMEOAC-NSHDSACASA-N. The full InChI is InChI=1S/C15H29NO3S2/c1-8-20-12(21-9-2)11-10-18-15(6,7)16(11)13(17)19-14(3,4)5/h11-12H,8-10H2,1-7H3/t11-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 335.54 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[bis(ethylsulfanyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11290617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).