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

C13H22O2S2 — CID 10912731

IUPAC[(1S,2S)-2-(1,3-dithiolan-2-ylmethyl)cyclohexyl]methyl acetate
SMILESCC(=O)OC[C@H]1CCCC[C@H]1CC1SCCS1
InChIInChI=1S/C13H22O2S2/c1-10(14)15-9-12-5-3-2-4-11(12)8-13-16-6-7-17-13/h11-13H,2-9H2,1H3/t11-,12+/m0/s1
InChIKeyHKLNDJKLNTZCRU-NWDGAFQWSA-N
MW274.45 g/mol
LogP3.55
Rot. Bonds4

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

[(1S,2S)-2-(1,3-dithiolan-2-ylmethyl)cyclohexyl]methyl acetate (PubChem CID 10912731) has the molecular formula C13H22O2S2 and a molecular weight of 274.45 g/mol. Its IUPAC name is [(1S,2S)-2-(1,3-dithiolan-2-ylmethyl)cyclohexyl]methyl acetate.

Molecular Properties

Compound Name[(1S,2S)-2-(1,3-dithiolan-2-ylmethyl)cyclohexyl]methyl acetate
PubChem CID10912731
Molecular FormulaC13H22O2S2
Molecular Weight274.45 g/mol
Exact Mass274.11
IUPAC Name[(1S,2S)-2-(1,3-dithiolan-2-ylmethyl)cyclohexyl]methyl acetate
SMILESCC(=O)OC[C@H]1CCCC[C@H]1CC1SCCS1
InChIInChI=1S/C13H22O2S2/c1-10(14)15-9-12-5-3-2-4-11(12)8-13-16-6-7-17-13/h11-13H,2-9H2,1H3/t11-,12+/m0/s1
InChIKeyHKLNDJKLNTZCRU-NWDGAFQWSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 53.55
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)cyclohexyl]methyl acetate?
The IUPAC name of [(1S,2S)-2-(1,3-dithiolan-2-ylmethyl)cyclohexyl]methyl acetate (CID 10912731) is [(1S,2S)-2-(1,3-dithiolan-2-ylmethyl)cyclohexyl]methyl acetate.
What is the SMILES notation for [(1S,2S)-2-(1,3-dithiolan-2-ylmethyl)cyclohexyl]methyl acetate?
The canonical SMILES for [(1S,2S)-2-(1,3-dithiolan-2-ylmethyl)cyclohexyl]methyl acetate is CC(=O)OC[C@H]1CCCC[C@H]1CC1SCCS1.
What is the InChIKey of [(1S,2S)-2-(1,3-dithiolan-2-ylmethyl)cyclohexyl]methyl acetate?
The InChIKey is HKLNDJKLNTZCRU-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H22O2S2/c1-10(14)15-9-12-5-3-2-4-11(12)8-13-16-6-7-17-13/h11-13H,2-9H2,1H3/t11-,12+/m0/s1.
What are the key properties of [(1S,2S)-2-(1,3-dithiolan-2-ylmethyl)cyclohexyl]methyl acetate?
[(1S,2S)-2-(1,3-dithiolan-2-ylmethyl)cyclohexyl]methyl acetate has a molecular weight of 274.45 g/mol, XLogP of 3.55, 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)cyclohexyl]methyl acetate is sourced from PubChem (CID 10912731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).