1-(1,3-dithian-2-yl)butan-2-yl acetate

C10H18O2S2 — CID 142808348

IUPAC1-(1,3-dithian-2-yl)butan-2-yl acetate
SMILESCCC(CC1SCCCS1)OC(C)=O
InChIInChI=1S/C10H18O2S2/c1-3-9(12-8(2)11)7-10-13-5-4-6-14-10/h9-10H,3-7H2,1-2H3
InChIKeyVKOXXZJOWAYLRO-UHFFFAOYSA-N
MW234.39 g/mol
LogP2.91
Rot. Bonds4

About 1-(1,3-dithian-2-yl)butan-2-yl acetate

1-(1,3-dithian-2-yl)butan-2-yl acetate (PubChem CID 142808348) has the molecular formula C10H18O2S2 and a molecular weight of 234.39 g/mol. Its IUPAC name is 1-(1,3-dithian-2-yl)butan-2-yl acetate.

Molecular Properties

Compound Name1-(1,3-dithian-2-yl)butan-2-yl acetate
PubChem CID142808348
Molecular FormulaC10H18O2S2
Molecular Weight234.39 g/mol
Exact Mass234.07
IUPAC Name1-(1,3-dithian-2-yl)butan-2-yl acetate
SMILESCCC(CC1SCCCS1)OC(C)=O
InChIInChI=1S/C10H18O2S2/c1-3-9(12-8(2)11)7-10-13-5-4-6-14-10/h9-10H,3-7H2,1-2H3
InChIKeyVKOXXZJOWAYLRO-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dithian-2-yl)butan-2-yl acetate?
The IUPAC name of 1-(1,3-dithian-2-yl)butan-2-yl acetate (CID 142808348) is 1-(1,3-dithian-2-yl)butan-2-yl acetate.
What is the SMILES notation for 1-(1,3-dithian-2-yl)butan-2-yl acetate?
The canonical SMILES for 1-(1,3-dithian-2-yl)butan-2-yl acetate is CCC(CC1SCCCS1)OC(C)=O.
What is the InChIKey of 1-(1,3-dithian-2-yl)butan-2-yl acetate?
The InChIKey is VKOXXZJOWAYLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S2/c1-3-9(12-8(2)11)7-10-13-5-4-6-14-10/h9-10H,3-7H2,1-2H3.
What are the key properties of 1-(1,3-dithian-2-yl)butan-2-yl acetate?
1-(1,3-dithian-2-yl)butan-2-yl acetate has a molecular weight of 234.39 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dithian-2-yl)butan-2-yl acetate is sourced from PubChem (CID 142808348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).