methyl 3-[(1-methylindazol-3-yl)methylsulfanyl]butanoate

C14H18N2O2S — CID 66116187

IUPACmethyl 3-[(1-methylindazol-3-yl)methylsulfanyl]butanoate
SMILESCOC(=O)CC(C)SCc1nn(C)c2ccccc12
InChIInChI=1S/C14H18N2O2S/c1-10(8-14(17)18-3)19-9-12-11-6-4-5-7-13(11)16(2)15-12/h4-7,10H,8-9H2,1-3H3
InChIKeyKHAJQOGSMGHBIV-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.76
Rot. Bonds5

About methyl 3-[(1-methylindazol-3-yl)methylsulfanyl]butanoate

methyl 3-[(1-methylindazol-3-yl)methylsulfanyl]butanoate (PubChem CID 66116187) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is methyl 3-[(1-methylindazol-3-yl)methylsulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[(1-methylindazol-3-yl)methylsulfanyl]butanoate
PubChem CID66116187
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Namemethyl 3-[(1-methylindazol-3-yl)methylsulfanyl]butanoate
SMILESCOC(=O)CC(C)SCc1nn(C)c2ccccc12
InChIInChI=1S/C14H18N2O2S/c1-10(8-14(17)18-3)19-9-12-11-6-4-5-7-13(11)16(2)15-12/h4-7,10H,8-9H2,1-3H3
InChIKeyKHAJQOGSMGHBIV-UHFFFAOYSA-N
XLogP2.76
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-methylindazol-3-yl)methylsulfanyl]butanoate?
The IUPAC name of methyl 3-[(1-methylindazol-3-yl)methylsulfanyl]butanoate (CID 66116187) is methyl 3-[(1-methylindazol-3-yl)methylsulfanyl]butanoate.
What is the SMILES notation for methyl 3-[(1-methylindazol-3-yl)methylsulfanyl]butanoate?
The canonical SMILES for methyl 3-[(1-methylindazol-3-yl)methylsulfanyl]butanoate is COC(=O)CC(C)SCc1nn(C)c2ccccc12.
What is the InChIKey of methyl 3-[(1-methylindazol-3-yl)methylsulfanyl]butanoate?
The InChIKey is KHAJQOGSMGHBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-10(8-14(17)18-3)19-9-12-11-6-4-5-7-13(11)16(2)15-12/h4-7,10H,8-9H2,1-3H3.
What are the key properties of methyl 3-[(1-methylindazol-3-yl)methylsulfanyl]butanoate?
methyl 3-[(1-methylindazol-3-yl)methylsulfanyl]butanoate has a molecular weight of 278.38 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-methylindazol-3-yl)methylsulfanyl]butanoate is sourced from PubChem (CID 66116187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).