[(1S,2S)-2-(1,3-dithiolan-2-ylmethyl)cyclopentyl]methyl acetate

C12H20O2S2 — CID 10956309

IUPAC[(1S,2S)-2-(1,3-dithiolan-2-ylmethyl)cyclopentyl]methyl acetate
SMILESCC(=O)OC[C@H]1CCC[C@H]1CC1SCCS1
InChIInChI=1S/C12H20O2S2/c1-9(13)14-8-11-4-2-3-10(11)7-12-15-5-6-16-12/h10-12H,2-8H2,1H3/t10-,11+/m0/s1
InChIKeyHKZAQUXLAXXGJS-WDEREUQCSA-N
MW260.42 g/mol
LogP3.16
Rot. Bonds4

About [(1S,2S)-2-(1,3-dithiolan-2-ylmethyl)cyclopentyl]methyl acetate

[(1S,2S)-2-(1,3-dithiolan-2-ylmethyl)cyclopentyl]methyl acetate (PubChem CID 10956309) has the molecular formula C12H20O2S2 and a molecular weight of 260.42 g/mol. Its IUPAC name is [(1S,2S)-2-(1,3-dithiolan-2-ylmethyl)cyclopentyl]methyl acetate.

Molecular Properties

Compound Name[(1S,2S)-2-(1,3-dithiolan-2-ylmethyl)cyclopentyl]methyl acetate
PubChem CID10956309
Molecular FormulaC12H20O2S2
Molecular Weight260.42 g/mol
Exact Mass260.09
IUPAC Name[(1S,2S)-2-(1,3-dithiolan-2-ylmethyl)cyclopentyl]methyl acetate
SMILESCC(=O)OC[C@H]1CCC[C@H]1CC1SCCS1
InChIInChI=1S/C12H20O2S2/c1-9(13)14-8-11-4-2-3-10(11)7-12-15-5-6-16-12/h10-12H,2-8H2,1H3/t10-,11+/m0/s1
InChIKeyHKZAQUXLAXXGJS-WDEREUQCSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-(1,3-dithiolan-2-ylmethyl)cyclopentyl]methyl acetate?
The IUPAC name of [(1S,2S)-2-(1,3-dithiolan-2-ylmethyl)cyclopentyl]methyl acetate (CID 10956309) is [(1S,2S)-2-(1,3-dithiolan-2-ylmethyl)cyclopentyl]methyl acetate.
What is the SMILES notation for [(1S,2S)-2-(1,3-dithiolan-2-ylmethyl)cyclopentyl]methyl acetate?
The canonical SMILES for [(1S,2S)-2-(1,3-dithiolan-2-ylmethyl)cyclopentyl]methyl acetate is CC(=O)OC[C@H]1CCC[C@H]1CC1SCCS1.
What is the InChIKey of [(1S,2S)-2-(1,3-dithiolan-2-ylmethyl)cyclopentyl]methyl acetate?
The InChIKey is HKZAQUXLAXXGJS-WDEREUQCSA-N. The full InChI is InChI=1S/C12H20O2S2/c1-9(13)14-8-11-4-2-3-10(11)7-12-15-5-6-16-12/h10-12H,2-8H2,1H3/t10-,11+/m0/s1.
What are the key properties of [(1S,2S)-2-(1,3-dithiolan-2-ylmethyl)cyclopentyl]methyl acetate?
[(1S,2S)-2-(1,3-dithiolan-2-ylmethyl)cyclopentyl]methyl acetate has a molecular weight of 260.42 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-(1,3-dithiolan-2-ylmethyl)cyclopentyl]methyl acetate is sourced from PubChem (CID 10956309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).