(1-methylindol-6-yl)methanesulfinate

C10H10NO2S- — CID 174865358

IUPAC(1-methylindol-6-yl)methanesulfinate
SMILESCn1ccc2ccc(CS(=O)[O-])cc21
InChIInChI=1S/C10H11NO2S/c1-11-5-4-9-3-2-8(6-10(9)11)7-14(12)13/h2-6H,7H2,1H3,(H,12,13)/p-1
InChIKeyKHQBJUREGBCXQY-UHFFFAOYSA-M
MW208.26 g/mol
LogP1.56
Rot. Bonds2

About (1-methylindol-6-yl)methanesulfinate

(1-methylindol-6-yl)methanesulfinate (PubChem CID 174865358) has the molecular formula C10H10NO2S- and a molecular weight of 208.26 g/mol. Its IUPAC name is (1-methylindol-6-yl)methanesulfinate.

Molecular Properties

Compound Name(1-methylindol-6-yl)methanesulfinate
PubChem CID174865358
Molecular FormulaC10H10NO2S-
Molecular Weight208.26 g/mol
Exact Mass208.04
IUPAC Name(1-methylindol-6-yl)methanesulfinate
SMILESCn1ccc2ccc(CS(=O)[O-])cc21
InChIInChI=1S/C10H11NO2S/c1-11-5-4-9-3-2-8(6-10(9)11)7-14(12)13/h2-6H,7H2,1H3,(H,12,13)/p-1
InChIKeyKHQBJUREGBCXQY-UHFFFAOYSA-M
XLogP1.56
TPSA45.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-methylindol-6-yl)methanesulfinate?
The IUPAC name of (1-methylindol-6-yl)methanesulfinate (CID 174865358) is (1-methylindol-6-yl)methanesulfinate.
What is the SMILES notation for (1-methylindol-6-yl)methanesulfinate?
The canonical SMILES for (1-methylindol-6-yl)methanesulfinate is Cn1ccc2ccc(CS(=O)[O-])cc21.
What is the InChIKey of (1-methylindol-6-yl)methanesulfinate?
The InChIKey is KHQBJUREGBCXQY-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H11NO2S/c1-11-5-4-9-3-2-8(6-10(9)11)7-14(12)13/h2-6H,7H2,1H3,(H,12,13)/p-1.
What are the key properties of (1-methylindol-6-yl)methanesulfinate?
(1-methylindol-6-yl)methanesulfinate has a molecular weight of 208.26 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylindol-6-yl)methanesulfinate is sourced from PubChem (CID 174865358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).