butan-2-yl 2-[(4R,6S)-2,2-dimethyl-6-(sulfanylmethyl)-1,3-dioxan-4-yl]acetate

C13H24O4S — CID 88849466

IUPACbutan-2-yl 2-[(4R,6S)-2,2-dimethyl-6-(sulfanylmethyl)-1,3-dioxan-4-yl]acetate
SMILESCCC(C)OC(=O)C[C@H]1C[C@@H](CS)OC(C)(C)O1
InChIInChI=1S/C13H24O4S/c1-5-9(2)15-12(14)7-10-6-11(8-18)17-13(3,4)16-10/h9-11,18H,5-8H2,1-4H3/t9?,10-,11+/m1/s1
InChIKeyISTDGAOHWSAZQJ-ZOCYIJKUSA-N
MW276.40 g/mol
LogP2.56
Rot. Bonds5

About butan-2-yl 2-[(4R,6S)-2,2-dimethyl-6-(sulfanylmethyl)-1,3-dioxan-4-yl]acetate

butan-2-yl 2-[(4R,6S)-2,2-dimethyl-6-(sulfanylmethyl)-1,3-dioxan-4-yl]acetate (PubChem CID 88849466) has the molecular formula C13H24O4S and a molecular weight of 276.40 g/mol. Its IUPAC name is butan-2-yl 2-[(4R,6S)-2,2-dimethyl-6-(sulfanylmethyl)-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Namebutan-2-yl 2-[(4R,6S)-2,2-dimethyl-6-(sulfanylmethyl)-1,3-dioxan-4-yl]acetate
PubChem CID88849466
Molecular FormulaC13H24O4S
Molecular Weight276.40 g/mol
Exact Mass276.14
IUPAC Namebutan-2-yl 2-[(4R,6S)-2,2-dimethyl-6-(sulfanylmethyl)-1,3-dioxan-4-yl]acetate
SMILESCCC(C)OC(=O)C[C@H]1C[C@@H](CS)OC(C)(C)O1
InChIInChI=1S/C13H24O4S/c1-5-9(2)15-12(14)7-10-6-11(8-18)17-13(3,4)16-10/h9-11,18H,5-8H2,1-4H3/t9?,10-,11+/m1/s1
InChIKeyISTDGAOHWSAZQJ-ZOCYIJKUSA-N
XLogP2.56
TPSA44.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[(4R,6S)-2,2-dimethyl-6-(sulfanylmethyl)-1,3-dioxan-4-yl]acetate?
The IUPAC name of butan-2-yl 2-[(4R,6S)-2,2-dimethyl-6-(sulfanylmethyl)-1,3-dioxan-4-yl]acetate (CID 88849466) is butan-2-yl 2-[(4R,6S)-2,2-dimethyl-6-(sulfanylmethyl)-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for butan-2-yl 2-[(4R,6S)-2,2-dimethyl-6-(sulfanylmethyl)-1,3-dioxan-4-yl]acetate?
The canonical SMILES for butan-2-yl 2-[(4R,6S)-2,2-dimethyl-6-(sulfanylmethyl)-1,3-dioxan-4-yl]acetate is CCC(C)OC(=O)C[C@H]1C[C@@H](CS)OC(C)(C)O1.
What is the InChIKey of butan-2-yl 2-[(4R,6S)-2,2-dimethyl-6-(sulfanylmethyl)-1,3-dioxan-4-yl]acetate?
The InChIKey is ISTDGAOHWSAZQJ-ZOCYIJKUSA-N. The full InChI is InChI=1S/C13H24O4S/c1-5-9(2)15-12(14)7-10-6-11(8-18)17-13(3,4)16-10/h9-11,18H,5-8H2,1-4H3/t9?,10-,11+/m1/s1.
What are the key properties of butan-2-yl 2-[(4R,6S)-2,2-dimethyl-6-(sulfanylmethyl)-1,3-dioxan-4-yl]acetate?
butan-2-yl 2-[(4R,6S)-2,2-dimethyl-6-(sulfanylmethyl)-1,3-dioxan-4-yl]acetate has a molecular weight of 276.40 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-[(4R,6S)-2,2-dimethyl-6-(sulfanylmethyl)-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 88849466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).