tert-butyl 2-[2-(tert-butyl-dimethyl-methylidene-λ6-sulfanyl)oxy-4-(hydroxymethyl)cyclopentyl]acetate

C19H38O4S — CID 91353066

IUPACtert-butyl 2-[2-(tert-butyl-dimethyl-methylidene-λ6-sulfanyl)oxy-4-(hydroxymethyl)cyclopentyl]acetate
SMILESC=S(C)(C)(OC1CC(CO)CC1CC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C19H38O4S/c1-18(2,3)22-17(21)12-15-10-14(13-20)11-16(15)23-24(7,8,9)19(4,5)6/h14-16,20H,7,10-13H2,1-6,8-9H3
InChIKeyUQWYZVWIFWNISN-UHFFFAOYSA-N
MW362.58 g/mol
LogP3.87
Rot. Bonds5

About tert-butyl 2-[2-(tert-butyl-dimethyl-methylidene-λ6-sulfanyl)oxy-4-(hydroxymethyl)cyclopentyl]acetate

tert-butyl 2-[2-(tert-butyl-dimethyl-methylidene-λ6-sulfanyl)oxy-4-(hydroxymethyl)cyclopentyl]acetate (PubChem CID 91353066) has the molecular formula C19H38O4S and a molecular weight of 362.58 g/mol. Its IUPAC name is tert-butyl 2-[2-(tert-butyl-dimethyl-methylidene-λ6-sulfanyl)oxy-4-(hydroxymethyl)cyclopentyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(tert-butyl-dimethyl-methylidene-λ6-sulfanyl)oxy-4-(hydroxymethyl)cyclopentyl]acetate
PubChem CID91353066
Molecular FormulaC19H38O4S
Molecular Weight362.58 g/mol
Exact Mass362.25
IUPAC Nametert-butyl 2-[2-(tert-butyl-dimethyl-methylidene-λ6-sulfanyl)oxy-4-(hydroxymethyl)cyclopentyl]acetate
SMILESC=S(C)(C)(OC1CC(CO)CC1CC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C19H38O4S/c1-18(2,3)22-17(21)12-15-10-14(13-20)11-16(15)23-24(7,8,9)19(4,5)6/h14-16,20H,7,10-13H2,1-6,8-9H3
InChIKeyUQWYZVWIFWNISN-UHFFFAOYSA-N
XLogP3.87
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.58
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 2-[2-[tert-butyl(dimethyl)-lambda4-sulfanyl]oxy-4-formylcyclopentyl]acetate
CID 91076623
[tert-butyl(methyl)-lambda3-iodanyl]-[(1S,2S,4S)-4-carboxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentyl]oxy-methylsulfanium
CID 144092083
tert-butyl 2-[(1S,2S,4S)-2-[tert-butyl(dimethyl)-lambda4-sulfanyl]oxy-4-(hydroxymethyl)cyclopentyl]acetate
CID 164043679

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(tert-butyl-dimethyl-methylidene-λ6-sulfanyl)oxy-4-(hydroxymethyl)cyclopentyl]acetate?
The IUPAC name of tert-butyl 2-[2-(tert-butyl-dimethyl-methylidene-λ6-sulfanyl)oxy-4-(hydroxymethyl)cyclopentyl]acetate (CID 91353066) is tert-butyl 2-[2-(tert-butyl-dimethyl-methylidene-λ6-sulfanyl)oxy-4-(hydroxymethyl)cyclopentyl]acetate.
What is the SMILES notation for tert-butyl 2-[2-(tert-butyl-dimethyl-methylidene-λ6-sulfanyl)oxy-4-(hydroxymethyl)cyclopentyl]acetate?
The canonical SMILES for tert-butyl 2-[2-(tert-butyl-dimethyl-methylidene-λ6-sulfanyl)oxy-4-(hydroxymethyl)cyclopentyl]acetate is C=S(C)(C)(OC1CC(CO)CC1CC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-(tert-butyl-dimethyl-methylidene-λ6-sulfanyl)oxy-4-(hydroxymethyl)cyclopentyl]acetate?
The InChIKey is UQWYZVWIFWNISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O4S/c1-18(2,3)22-17(21)12-15-10-14(13-20)11-16(15)23-24(7,8,9)19(4,5)6/h14-16,20H,7,10-13H2,1-6,8-9H3.
What are the key properties of tert-butyl 2-[2-(tert-butyl-dimethyl-methylidene-λ6-sulfanyl)oxy-4-(hydroxymethyl)cyclopentyl]acetate?
tert-butyl 2-[2-(tert-butyl-dimethyl-methylidene-λ6-sulfanyl)oxy-4-(hydroxymethyl)cyclopentyl]acetate has a molecular weight of 362.58 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(tert-butyl-dimethyl-methylidene-λ6-sulfanyl)oxy-4-(hydroxymethyl)cyclopentyl]acetate is sourced from PubChem (CID 91353066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).