1-(1,3-dithiolan-2-yl)propan-2-yl acetate

C8H14O2S2 — CID 14290525

IUPAC1-(1,3-dithiolan-2-yl)propan-2-yl acetate
SMILESCC(=O)OC(C)CC1SCCS1
InChIInChI=1S/C8H14O2S2/c1-6(10-7(2)9)5-8-11-3-4-12-8/h6,8H,3-5H2,1-2H3
InChIKeyMTWXJKUNFRFVLK-UHFFFAOYSA-N
MW206.33 g/mol
LogP2.13
Rot. Bonds3

About 1-(1,3-dithiolan-2-yl)propan-2-yl acetate

1-(1,3-dithiolan-2-yl)propan-2-yl acetate (PubChem CID 14290525) has the molecular formula C8H14O2S2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 1-(1,3-dithiolan-2-yl)propan-2-yl acetate.

Molecular Properties

Compound Name1-(1,3-dithiolan-2-yl)propan-2-yl acetate
PubChem CID14290525
Molecular FormulaC8H14O2S2
Molecular Weight206.33 g/mol
Exact Mass206.04
IUPAC Name1-(1,3-dithiolan-2-yl)propan-2-yl acetate
SMILESCC(=O)OC(C)CC1SCCS1
InChIInChI=1S/C8H14O2S2/c1-6(10-7(2)9)5-8-11-3-4-12-8/h6,8H,3-5H2,1-2H3
InChIKeyMTWXJKUNFRFVLK-UHFFFAOYSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1,3-dithiolane-2-carboxylate
CID 88551
1-(2-Ethoxy-2-oxoethyl)tetrahydrothiophenium bromide
CID 16205028
Ethyl (2-methyl-1,3-dithiolan-2-yl)acetate
CID 576649
1,3-Dithiolane-2-carboxylic acid, 2-methyl-, ethyl ester
CID 576647
Ethyl 2-(1-bromothiolan-1-yl)acetate
CID 12334448
2-Ethoxycarbonylmethyl-1,3-dithiolane
CID 13302459
3-Acetoxythiolane
CID 21521664
Propan-2-yl 2-(3-fluoropropylsulfanyl)acetate
CID 123896033
2-(1,3-Dithian-2-yl)-1-methylethyl propionate
CID 369336
2-Acetylthio-1-(acetylthiomethyl)ethyl acetate
CID 474220
2,3-Diacetylthio-1-methylpropyl acetate
CID 474223
3-Acetylthio-1-(acetylthiomethyl)propyl acetate
CID 474225

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dithiolan-2-yl)propan-2-yl acetate?
The IUPAC name of 1-(1,3-dithiolan-2-yl)propan-2-yl acetate (CID 14290525) is 1-(1,3-dithiolan-2-yl)propan-2-yl acetate.
What is the SMILES notation for 1-(1,3-dithiolan-2-yl)propan-2-yl acetate?
The canonical SMILES for 1-(1,3-dithiolan-2-yl)propan-2-yl acetate is CC(=O)OC(C)CC1SCCS1.
What is the InChIKey of 1-(1,3-dithiolan-2-yl)propan-2-yl acetate?
The InChIKey is MTWXJKUNFRFVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S2/c1-6(10-7(2)9)5-8-11-3-4-12-8/h6,8H,3-5H2,1-2H3.
What are the key properties of 1-(1,3-dithiolan-2-yl)propan-2-yl acetate?
1-(1,3-dithiolan-2-yl)propan-2-yl acetate has a molecular weight of 206.33 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dithiolan-2-yl)propan-2-yl acetate is sourced from PubChem (CID 14290525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).