thian-4-ylmethyl acetate

C8H14O2S — CID 129067655

IUPACthian-4-ylmethyl acetate
SMILESCC(=O)OCC1CCSCC1
InChIInChI=1S/C8H14O2S/c1-7(9)10-6-8-2-4-11-5-3-8/h8H,2-6H2,1H3
InChIKeyZHPAZQGYXVNFDS-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.69
Rot. Bonds2

About thian-4-ylmethyl acetate

thian-4-ylmethyl acetate (PubChem CID 129067655) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is thian-4-ylmethyl acetate.

Molecular Properties

Compound Namethian-4-ylmethyl acetate
PubChem CID129067655
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Namethian-4-ylmethyl acetate
SMILESCC(=O)OCC1CCSCC1
InChIInChI=1S/C8H14O2S/c1-7(9)10-6-8-2-4-11-5-3-8/h8H,2-6H2,1H3
InChIKeyZHPAZQGYXVNFDS-UHFFFAOYSA-N
XLogP1.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

thiolan-3-ylmethyl acetate
CID 130652151
cyclopropylmethyl acetate
CID 538333
thian-4-ylmethyl 2-methylprop-2-enoate
CID 163835794
ethane;(4-methylcyclohexyl)methyl acetate
CID 144507702
N-(thian-4-ylmethyl)acetamide
CID 91415666
azetidin-3-ylmethyl acetate
CID 66592470
[(1R,7S)-4-tricyclo[5.2.1.02,6]decanyl]methyl acetate
CID 121494090
[1-(2-fluoroethyl)piperidin-4-yl]methyl acetate
CID 11820197
2-[4-(acetyloxymethyl)cyclohexyl]ethyl 2-methylprop-2-enoate
CID 139896785
(3-carbamoylcyclopentyl)methyl acetate
CID 517718
thian-4-ylmethyl 5-methylpyridine-3-carboxylate
CID 75513605
[(3S)-piperidin-3-yl]methyl acetate
CID 11194466

Frequently Asked Questions

What is the IUPAC name of thian-4-ylmethyl acetate?
The IUPAC name of thian-4-ylmethyl acetate (CID 129067655) is thian-4-ylmethyl acetate.
What is the SMILES notation for thian-4-ylmethyl acetate?
The canonical SMILES for thian-4-ylmethyl acetate is CC(=O)OCC1CCSCC1.
What is the InChIKey of thian-4-ylmethyl acetate?
The InChIKey is ZHPAZQGYXVNFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-7(9)10-6-8-2-4-11-5-3-8/h8H,2-6H2,1H3.
What are the key properties of thian-4-ylmethyl acetate?
thian-4-ylmethyl acetate has a molecular weight of 174.26 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for thian-4-ylmethyl acetate is sourced from PubChem (CID 129067655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).