(1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]propan-2-one

C14H24O5S — CID 54175224

IUPAC(1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]propan-2-one
SMILESCC(=O)[C@@H](SC[C@@H]1COC(C)(C)O1)C1COC(C)(C)O1
InChIInChI=1S/C14H24O5S/c1-9(15)12(11-7-17-14(4,5)19-11)20-8-10-6-16-13(2,3)18-10/h10-12H,6-8H2,1-5H3/t10-,11?,12+/m0/s1
InChIKeyOXVFLHOQMGSYHW-ASKATJPDSA-N
MW304.41 g/mol
LogP1.98
Rot. Bonds5

About (1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]propan-2-one

(1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]propan-2-one (PubChem CID 54175224) has the molecular formula C14H24O5S and a molecular weight of 304.41 g/mol. Its IUPAC name is (1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]propan-2-one.

Molecular Properties

Compound Name(1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]propan-2-one
PubChem CID54175224
Molecular FormulaC14H24O5S
Molecular Weight304.41 g/mol
Exact Mass304.13
IUPAC Name(1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]propan-2-one
SMILESCC(=O)[C@@H](SC[C@@H]1COC(C)(C)O1)C1COC(C)(C)O1
InChIInChI=1S/C14H24O5S/c1-9(15)12(11-7-17-14(4,5)19-11)20-8-10-6-16-13(2,3)18-10/h10-12H,6-8H2,1-5H3/t10-,11?,12+/m0/s1
InChIKeyOXVFLHOQMGSYHW-ASKATJPDSA-N
XLogP1.98
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]propan-2-one with MolForge

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Related Compounds

(2-Methyl[1,3]dioxolan-2-yl)thioacetic acid, S-[3-(2-methyl[1,3]dioxolan-2-yl)-2-oxopropyl] ester
CID 560028
Methyl 1,4-dioxa-7-thiaspiro [4,4]nonane-6-carboxylate
CID 17844953
S-[[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] ethanethioate
CID 23583670
Methyl 3-(1,4-dioxaspiro[4.4]nonan-3-ylmethylsulfanyl)butanoate
CID 66116192
Methyl 2-[2-(thiolan-2-yl)-1,3-dioxolan-4-yl]acetate
CID 117168865
2-[2-Methyl-2-(thiolan-2-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168866
Methyl 2-[2-methyl-2-(thiolan-2-yl)-1,3-dioxolan-4-yl]acetate
CID 117168867
Methyl 2-[2-(thiolan-2-ylmethyl)-1,3-dioxolan-4-yl]acetate
CID 117169061
Methyl 2-[2-methyl-2-(thiolan-2-ylmethyl)-1,3-dioxolan-4-yl]acetate
CID 117169063

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]propan-2-one?
The IUPAC name of (1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]propan-2-one (CID 54175224) is (1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]propan-2-one.
What is the SMILES notation for (1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]propan-2-one?
The canonical SMILES for (1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]propan-2-one is CC(=O)[C@@H](SC[C@@H]1COC(C)(C)O1)C1COC(C)(C)O1.
What is the InChIKey of (1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]propan-2-one?
The InChIKey is OXVFLHOQMGSYHW-ASKATJPDSA-N. The full InChI is InChI=1S/C14H24O5S/c1-9(15)12(11-7-17-14(4,5)19-11)20-8-10-6-16-13(2,3)18-10/h10-12H,6-8H2,1-5H3/t10-,11?,12+/m0/s1.
What are the key properties of (1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]propan-2-one?
(1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]propan-2-one has a molecular weight of 304.41 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylsulfanyl]propan-2-one is sourced from PubChem (CID 54175224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).