thiolan-3-ylmethyl acetate

C7H12O2S — CID 130652151

IUPACthiolan-3-ylmethyl acetate
SMILESCC(=O)OCC1CCSC1
InChIInChI=1S/C7H12O2S/c1-6(8)9-4-7-2-3-10-5-7/h7H,2-5H2,1H3
InChIKeyTUAKHIGUVHDARS-UHFFFAOYSA-N
MW160.24 g/mol
LogP1.30
Rot. Bonds2

About thiolan-3-ylmethyl acetate

thiolan-3-ylmethyl acetate (PubChem CID 130652151) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is thiolan-3-ylmethyl acetate.

Molecular Properties

Compound Namethiolan-3-ylmethyl acetate
PubChem CID130652151
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Namethiolan-3-ylmethyl acetate
SMILESCC(=O)OCC1CCSC1
InChIInChI=1S/C7H12O2S/c1-6(8)9-4-7-2-3-10-5-7/h7H,2-5H2,1H3
InChIKeyTUAKHIGUVHDARS-UHFFFAOYSA-N
XLogP1.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

thian-4-ylmethyl acetate
CID 129067655
cyclopropylmethyl acetate
CID 538333
1-(thiolan-3-yl)propan-2-one
CID 82651393
thian-4-ylmethyl 2-methylprop-2-enoate
CID 163835794
ethane;(4-methylcyclohexyl)methyl acetate
CID 144507702
azetidin-3-ylmethyl acetate
CID 66592470
6-(thiolan-3-yl)hexan-2-one
CID 91581378
3-(2-methylprop-2-enyl)thiolane
CID 89152874
[(1R,7S)-4-tricyclo[5.2.1.02,6]decanyl]methyl acetate
CID 121494090
methyl 2-methyl-3-(thiolan-3-ylmethylamino)propanoate
CID 107295831
[1-(2-fluoroethyl)piperidin-4-yl]methyl acetate
CID 11820197
(3-carbamoylcyclopentyl)methyl acetate
CID 517718

Frequently Asked Questions

What is the IUPAC name of thiolan-3-ylmethyl acetate?
The IUPAC name of thiolan-3-ylmethyl acetate (CID 130652151) is thiolan-3-ylmethyl acetate.
What is the SMILES notation for thiolan-3-ylmethyl acetate?
The canonical SMILES for thiolan-3-ylmethyl acetate is CC(=O)OCC1CCSC1.
What is the InChIKey of thiolan-3-ylmethyl acetate?
The InChIKey is TUAKHIGUVHDARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S/c1-6(8)9-4-7-2-3-10-5-7/h7H,2-5H2,1H3.
What are the key properties of thiolan-3-ylmethyl acetate?
thiolan-3-ylmethyl acetate has a molecular weight of 160.24 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for thiolan-3-ylmethyl acetate is sourced from PubChem (CID 130652151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).