(3,5,6-trimethylpyrazin-2-yl)methyl 5-[(3R)-dithiolan-3-yl]pentanoate

C16H24N2O2S2 — CID 53258136

IUPAC(3,5,6-trimethylpyrazin-2-yl)methyl 5-[(3R)-dithiolan-3-yl]pentanoate
SMILESCc1nc(C)c(COC(=O)CCCC[C@@H]2CCSS2)nc1C
InChIInChI=1S/C16H24N2O2S2/c1-11-12(2)18-15(13(3)17-11)10-20-16(19)7-5-4-6-14-8-9-21-22-14/h14H,4-10H2,1-3H3/t14-/m1/s1
InChIKeyZLUNCILAGOTQHT-CQSZACIVSA-N
MW340.51 g/mol
LogP4.16
Rot. Bonds7

About (3,5,6-trimethylpyrazin-2-yl)methyl 5-[(3R)-dithiolan-3-yl]pentanoate

(3,5,6-trimethylpyrazin-2-yl)methyl 5-[(3R)-dithiolan-3-yl]pentanoate (PubChem CID 53258136) has the molecular formula C16H24N2O2S2 and a molecular weight of 340.51 g/mol. Its IUPAC name is (3,5,6-trimethylpyrazin-2-yl)methyl 5-[(3R)-dithiolan-3-yl]pentanoate.

Molecular Properties

Compound Name(3,5,6-trimethylpyrazin-2-yl)methyl 5-[(3R)-dithiolan-3-yl]pentanoate
PubChem CID53258136
Molecular FormulaC16H24N2O2S2
Molecular Weight340.51 g/mol
Exact Mass340.13
IUPAC Name(3,5,6-trimethylpyrazin-2-yl)methyl 5-[(3R)-dithiolan-3-yl]pentanoate
SMILESCc1nc(C)c(COC(=O)CCCC[C@@H]2CCSS2)nc1C
InChIInChI=1S/C16H24N2O2S2/c1-11-12(2)18-15(13(3)17-11)10-20-16(19)7-5-4-6-14-8-9-21-22-14/h14H,4-10H2,1-3H3/t14-/m1/s1
InChIKeyZLUNCILAGOTQHT-CQSZACIVSA-N
XLogP4.16
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

(3,5,6-Trimethylpyrazin-2-yl)methyl hexadecanoate
CID 71725119
(3,5,6-Trimethylpyrazin-2-yl)methyl octadecanoate
CID 174535979
(3,5,6-Trimethylpyrazin-2-yl)methyl dodecanoate
CID 174550377

Frequently Asked Questions

What is the IUPAC name of (3,5,6-trimethylpyrazin-2-yl)methyl 5-[(3R)-dithiolan-3-yl]pentanoate?
The IUPAC name of (3,5,6-trimethylpyrazin-2-yl)methyl 5-[(3R)-dithiolan-3-yl]pentanoate (CID 53258136) is (3,5,6-trimethylpyrazin-2-yl)methyl 5-[(3R)-dithiolan-3-yl]pentanoate.
What is the SMILES notation for (3,5,6-trimethylpyrazin-2-yl)methyl 5-[(3R)-dithiolan-3-yl]pentanoate?
The canonical SMILES for (3,5,6-trimethylpyrazin-2-yl)methyl 5-[(3R)-dithiolan-3-yl]pentanoate is Cc1nc(C)c(COC(=O)CCCC[C@@H]2CCSS2)nc1C.
What is the InChIKey of (3,5,6-trimethylpyrazin-2-yl)methyl 5-[(3R)-dithiolan-3-yl]pentanoate?
The InChIKey is ZLUNCILAGOTQHT-CQSZACIVSA-N. The full InChI is InChI=1S/C16H24N2O2S2/c1-11-12(2)18-15(13(3)17-11)10-20-16(19)7-5-4-6-14-8-9-21-22-14/h14H,4-10H2,1-3H3/t14-/m1/s1.
What are the key properties of (3,5,6-trimethylpyrazin-2-yl)methyl 5-[(3R)-dithiolan-3-yl]pentanoate?
(3,5,6-trimethylpyrazin-2-yl)methyl 5-[(3R)-dithiolan-3-yl]pentanoate has a molecular weight of 340.51 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5,6-trimethylpyrazin-2-yl)methyl 5-[(3R)-dithiolan-3-yl]pentanoate is sourced from PubChem (CID 53258136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).