(2,3-dimethyl-1,4-dithiepan-2-yl) 2,2-dimethylbutanoate

C13H24O2S2 — CID 58105782

IUPAC(2,3-dimethyl-1,4-dithiepan-2-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)SCCCSC1C
InChIInChI=1S/C13H24O2S2/c1-6-12(3,4)11(14)15-13(5)10(2)16-8-7-9-17-13/h10H,6-9H2,1-5H3
InChIKeySXUIEURYBUUUSD-UHFFFAOYSA-N
MW276.47 g/mol
LogP3.94
Rot. Bonds3

About (2,3-dimethyl-1,4-dithiepan-2-yl) 2,2-dimethylbutanoate

(2,3-dimethyl-1,4-dithiepan-2-yl) 2,2-dimethylbutanoate (PubChem CID 58105782) has the molecular formula C13H24O2S2 and a molecular weight of 276.47 g/mol. Its IUPAC name is (2,3-dimethyl-1,4-dithiepan-2-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(2,3-dimethyl-1,4-dithiepan-2-yl) 2,2-dimethylbutanoate
PubChem CID58105782
Molecular FormulaC13H24O2S2
Molecular Weight276.47 g/mol
Exact Mass276.12
IUPAC Name(2,3-dimethyl-1,4-dithiepan-2-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)SCCCSC1C
InChIInChI=1S/C13H24O2S2/c1-6-12(3,4)11(14)15-13(5)10(2)16-8-7-9-17-13/h10H,6-9H2,1-5H3
InChIKeySXUIEURYBUUUSD-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.47
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,3-dimethyl-1,4-dithiepan-2-yl) 2-(trifluoromethyl)prop-2-enoate
CID 58105861
1,3-dithian-2-ylmethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 161002860
(1-tert-butylcyclohexyl) 2,2-dimethylbutanoate
CID 58776795
(1-tert-butylcyclopentyl) 2,2-dimethylbutanoate;methane
CID 162048791
thian-2-yl 2,2-dimethylbutanoate
CID 23554134
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
(1,2,2,3,3,4-hexamethylcyclopentyl) 2,2-dimethylbutanoate
CID 163658734
(8-methylspiro[4.5]decan-8-yl) 2,2-dimethylbutanoate
CID 59602243
(1-methyl-2-methylidenecyclohexyl) 2,2-dimethylbutanoate
CID 163511431
[1-(3-ethylpentan-3-yl)cyclopentyl] 2,2-dimethylbutanoate
CID 134352495
(2-ethyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 67473183
1,4-dithiepan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 159328975

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethyl-1,4-dithiepan-2-yl) 2,2-dimethylbutanoate?
The IUPAC name of (2,3-dimethyl-1,4-dithiepan-2-yl) 2,2-dimethylbutanoate (CID 58105782) is (2,3-dimethyl-1,4-dithiepan-2-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (2,3-dimethyl-1,4-dithiepan-2-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (2,3-dimethyl-1,4-dithiepan-2-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C)SCCCSC1C.
What is the InChIKey of (2,3-dimethyl-1,4-dithiepan-2-yl) 2,2-dimethylbutanoate?
The InChIKey is SXUIEURYBUUUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2S2/c1-6-12(3,4)11(14)15-13(5)10(2)16-8-7-9-17-13/h10H,6-9H2,1-5H3.
What are the key properties of (2,3-dimethyl-1,4-dithiepan-2-yl) 2,2-dimethylbutanoate?
(2,3-dimethyl-1,4-dithiepan-2-yl) 2,2-dimethylbutanoate has a molecular weight of 276.47 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethyl-1,4-dithiepan-2-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 58105782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).