acetic acid;thionane

C10H20O2S — CID 175237124

IUPACacetic acid;thionane
SMILESC1CCCCSCCC1.CC(=O)O
InChIInChI=1S/C8H16S.C2H4O2/c1-2-4-6-8-9-7-5-3-1;1-2(3)4/h1-8H2;1H3,(H,3,4)
InChIKeyNXMOMGZFBKRFNV-UHFFFAOYSA-N
MW204.33 g/mol
LogP3.16
Rot. Bonds

About acetic acid;thionane

acetic acid;thionane (PubChem CID 175237124) has the molecular formula C10H20O2S and a molecular weight of 204.33 g/mol. Its IUPAC name is acetic acid;thionane.

Molecular Properties

Compound Nameacetic acid;thionane
PubChem CID175237124
Molecular FormulaC10H20O2S
Molecular Weight204.33 g/mol
Exact Mass204.12
IUPAC Nameacetic acid;thionane
SMILESC1CCCCSCCC1.CC(=O)O
InChIInChI=1S/C8H16S.C2H4O2/c1-2-4-6-8-9-7-5-3-1;1-2(3)4/h1-8H2;1H3,(H,3,4)
InChIKeyNXMOMGZFBKRFNV-UHFFFAOYSA-N
XLogP3.16
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.33
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of acetic acid;thionane?
The IUPAC name of acetic acid;thionane (CID 175237124) is acetic acid;thionane.
What is the SMILES notation for acetic acid;thionane?
The canonical SMILES for acetic acid;thionane is C1CCCCSCCC1.CC(=O)O.
What is the InChIKey of acetic acid;thionane?
The InChIKey is NXMOMGZFBKRFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16S.C2H4O2/c1-2-4-6-8-9-7-5-3-1;1-2(3)4/h1-8H2;1H3,(H,3,4).
What are the key properties of acetic acid;thionane?
acetic acid;thionane has a molecular weight of 204.33 g/mol, XLogP of 3.16, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;thionane is sourced from PubChem (CID 175237124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).