thian-3-yl acetate

C7H12O2S — CID 538721

IUPACthian-3-yl acetate
SMILESCC(=O)OC1CCCSC1
InChIInChI=1S/C7H12O2S/c1-6(8)9-7-3-2-4-10-5-7/h7H,2-5H2,1H3
InChIKeyBGFWXCCAFUZMHQ-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.45
Rot. Bonds1

About thian-3-yl acetate

thian-3-yl acetate (PubChem CID 538721) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is thian-3-yl acetate.

Molecular Properties

Compound Namethian-3-yl acetate
PubChem CID538721
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Namethian-3-yl acetate
SMILESCC(=O)OC1CCCSC1
InChIInChI=1S/C7H12O2S/c1-6(8)9-7-3-2-4-10-5-7/h7H,2-5H2,1H3
InChIKeyBGFWXCCAFUZMHQ-UHFFFAOYSA-N
XLogP1.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of thian-3-yl acetate?
The IUPAC name of thian-3-yl acetate (CID 538721) is thian-3-yl acetate.
What is the SMILES notation for thian-3-yl acetate?
The canonical SMILES for thian-3-yl acetate is CC(=O)OC1CCCSC1.
What is the InChIKey of thian-3-yl acetate?
The InChIKey is BGFWXCCAFUZMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-6(8)9-7-3-2-4-10-5-7/h7H,2-5H2,1H3.
What are the key properties of thian-3-yl acetate?
thian-3-yl acetate has a molecular weight of 160.24 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for thian-3-yl acetate is sourced from PubChem (CID 538721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).