(3-methylindol-1-yl)methanesulfinate

C10H10NO2S- — CID 174435650

IUPAC(3-methylindol-1-yl)methanesulfinate
SMILESCc1cn(CS(=O)[O-])c2ccccc12
InChIInChI=1S/C10H11NO2S/c1-8-6-11(7-14(12)13)10-5-3-2-4-9(8)10/h2-6H,7H2,1H3,(H,12,13)/p-1
InChIKeyCCVCNWOGUMGPOI-UHFFFAOYSA-M
MW208.26 g/mol
LogP1.79
Rot. Bonds2

About (3-methylindol-1-yl)methanesulfinate

(3-methylindol-1-yl)methanesulfinate (PubChem CID 174435650) has the molecular formula C10H10NO2S- and a molecular weight of 208.26 g/mol. Its IUPAC name is (3-methylindol-1-yl)methanesulfinate.

Molecular Properties

Compound Name(3-methylindol-1-yl)methanesulfinate
PubChem CID174435650
Molecular FormulaC10H10NO2S-
Molecular Weight208.26 g/mol
Exact Mass208.04
IUPAC Name(3-methylindol-1-yl)methanesulfinate
SMILESCc1cn(CS(=O)[O-])c2ccccc12
InChIInChI=1S/C10H11NO2S/c1-8-6-11(7-14(12)13)10-5-3-2-4-9(8)10/h2-6H,7H2,1H3,(H,12,13)/p-1
InChIKeyCCVCNWOGUMGPOI-UHFFFAOYSA-M
XLogP1.79
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 ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3-methylindol-1-yl)methanesulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3-methylindol-1-yl)methanesulfinate?
The IUPAC name of (3-methylindol-1-yl)methanesulfinate (CID 174435650) is (3-methylindol-1-yl)methanesulfinate.
What is the SMILES notation for (3-methylindol-1-yl)methanesulfinate?
The canonical SMILES for (3-methylindol-1-yl)methanesulfinate is Cc1cn(CS(=O)[O-])c2ccccc12.
What is the InChIKey of (3-methylindol-1-yl)methanesulfinate?
The InChIKey is CCVCNWOGUMGPOI-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H11NO2S/c1-8-6-11(7-14(12)13)10-5-3-2-4-9(8)10/h2-6H,7H2,1H3,(H,12,13)/p-1.
What are the key properties of (3-methylindol-1-yl)methanesulfinate?
(3-methylindol-1-yl)methanesulfinate has a molecular weight of 208.26 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylindol-1-yl)methanesulfinate is sourced from PubChem (CID 174435650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).