2-methylpropyl 4-(1,3-dithian-2-yl)butanoate

C12H22O2S2 — CID 11065259

IUPAC2-methylpropyl 4-(1,3-dithian-2-yl)butanoate
SMILESCC(C)COC(=O)CCCC1SCCCS1
InChIInChI=1S/C12H22O2S2/c1-10(2)9-14-11(13)5-3-6-12-15-7-4-8-16-12/h10,12H,3-9H2,1-2H3
InChIKeyPIQYHSKSLKFACA-UHFFFAOYSA-N
MW262.44 g/mol
LogP3.55
Rot. Bonds6

About 2-methylpropyl 4-(1,3-dithian-2-yl)butanoate

2-methylpropyl 4-(1,3-dithian-2-yl)butanoate (PubChem CID 11065259) has the molecular formula C12H22O2S2 and a molecular weight of 262.44 g/mol. Its IUPAC name is 2-methylpropyl 4-(1,3-dithian-2-yl)butanoate.

Molecular Properties

Compound Name2-methylpropyl 4-(1,3-dithian-2-yl)butanoate
PubChem CID11065259
Molecular FormulaC12H22O2S2
Molecular Weight262.44 g/mol
Exact Mass262.11
IUPAC Name2-methylpropyl 4-(1,3-dithian-2-yl)butanoate
SMILESCC(C)COC(=O)CCCC1SCCCS1
InChIInChI=1S/C12H22O2S2/c1-10(2)9-14-11(13)5-3-6-12-15-7-4-8-16-12/h10,12H,3-9H2,1-2H3
InChIKeyPIQYHSKSLKFACA-UHFFFAOYSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-(2-methyl-1,3-dithian-2-yl)acetate
CID 6917456
Ethyl 2-butyl-1,3-dithiane-2-carboxylate
CID 303708
4-(2-Methyl-1,3-dithian-2-yl)dihydro-2(3H)-furanone
CID 372640
3-(2-Methyl-[1,3]dithiolan-2-yl)-propionic acid, ethyl ester
CID 576648
Ethyl 2-(2-methoxyethyl)-1,3-dithiane-2-carboxylate
CID 86183573
2-Methylpropyl 2-(4-fluoropentylsulfanyl)pentanoate
CID 87340789
2-Methylpropyl 2-(4-fluorohexylsulfanyl)pentanoate
CID 87341007
2-Methylpropyl 2-(3-fluoropropylsulfanyl)pentanoate
CID 87341172
2-Methylpropyl 2-(5-fluoropentylsulfanyl)pentanoate
CID 87341877
2-Methylpropyl 2-(5-fluorohexylsulfanyl)pentanoate
CID 87342184
2-Methylpropyl 2-(4-fluorobutylsulfanyl)pentanoate
CID 87342433
2-Methylpropyl 2-(6-fluorohexylsulfanyl)pentanoate
CID 87342569

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(1,3-dithian-2-yl)butanoate?
The IUPAC name of 2-methylpropyl 4-(1,3-dithian-2-yl)butanoate (CID 11065259) is 2-methylpropyl 4-(1,3-dithian-2-yl)butanoate.
What is the SMILES notation for 2-methylpropyl 4-(1,3-dithian-2-yl)butanoate?
The canonical SMILES for 2-methylpropyl 4-(1,3-dithian-2-yl)butanoate is CC(C)COC(=O)CCCC1SCCCS1.
What is the InChIKey of 2-methylpropyl 4-(1,3-dithian-2-yl)butanoate?
The InChIKey is PIQYHSKSLKFACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S2/c1-10(2)9-14-11(13)5-3-6-12-15-7-4-8-16-12/h10,12H,3-9H2,1-2H3.
What are the key properties of 2-methylpropyl 4-(1,3-dithian-2-yl)butanoate?
2-methylpropyl 4-(1,3-dithian-2-yl)butanoate has a molecular weight of 262.44 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(1,3-dithian-2-yl)butanoate is sourced from PubChem (CID 11065259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).