acetic acid;1,4-dithiane

C6H12O2S2 — CID 70261185

IUPACacetic acid;1,4-dithiane
SMILESC1CSCCS1.CC(=O)O
InChIInChI=1S/C4H8S2.C2H4O2/c1-2-6-4-3-5-1;1-2(3)4/h1-4H2;1H3,(H,3,4)
InChIKeyOIFCCEGMKFTZSK-UHFFFAOYSA-N
MW180.29 g/mol
LogP1.56
Rot. Bonds

About acetic acid;1,4-dithiane

acetic acid;1,4-dithiane (PubChem CID 70261185) has the molecular formula C6H12O2S2 and a molecular weight of 180.29 g/mol. Its IUPAC name is acetic acid;1,4-dithiane.

Molecular Properties

Compound Nameacetic acid;1,4-dithiane
PubChem CID70261185
Molecular FormulaC6H12O2S2
Molecular Weight180.29 g/mol
Exact Mass180.03
IUPAC Nameacetic acid;1,4-dithiane
SMILESC1CSCCS1.CC(=O)O
InChIInChI=1S/C4H8S2.C2H4O2/c1-2-6-4-3-5-1;1-2(3)4/h1-4H2;1H3,(H,3,4)
InChIKeyOIFCCEGMKFTZSK-UHFFFAOYSA-N
XLogP1.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of acetic acid;1,4-dithiane?
The IUPAC name of acetic acid;1,4-dithiane (CID 70261185) is acetic acid;1,4-dithiane.
What is the SMILES notation for acetic acid;1,4-dithiane?
The canonical SMILES for acetic acid;1,4-dithiane is C1CSCCS1.CC(=O)O.
What is the InChIKey of acetic acid;1,4-dithiane?
The InChIKey is OIFCCEGMKFTZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8S2.C2H4O2/c1-2-6-4-3-5-1;1-2(3)4/h1-4H2;1H3,(H,3,4).
What are the key properties of acetic acid;1,4-dithiane?
acetic acid;1,4-dithiane has a molecular weight of 180.29 g/mol, XLogP of 1.56, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1,4-dithiane is sourced from PubChem (CID 70261185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).