methylsulfonyl-[2-[(5-methylthiophen-2-yl)methylazaniumyl]ethyl]azanide

C9H16N2O2S2 — CID 28732430

IUPACmethylsulfonyl-[2-[(5-methylthiophen-2-yl)methylazaniumyl]ethyl]azanide
SMILESCc1ccc(C[NH2+]CC[N-]S(C)(=O)=O)s1
InChIInChI=1S/C9H15N2O2S2/c1-8-3-4-9(14-8)7-10-5-6-11-15(2,12)13/h3-4,10H,5-7H2,1-2H3/q-1/p+1
InChIKeyOETRMVZJSDOQQH-UHFFFAOYSA-O
MW248.37 g/mol
LogP0.45
Rot. Bonds6

About methylsulfonyl-[2-[(5-methylthiophen-2-yl)methylazaniumyl]ethyl]azanide

methylsulfonyl-[2-[(5-methylthiophen-2-yl)methylazaniumyl]ethyl]azanide (PubChem CID 28732430) has the molecular formula C9H16N2O2S2 and a molecular weight of 248.37 g/mol. Its IUPAC name is methylsulfonyl-[2-[(5-methylthiophen-2-yl)methylazaniumyl]ethyl]azanide.

Molecular Properties

Compound Namemethylsulfonyl-[2-[(5-methylthiophen-2-yl)methylazaniumyl]ethyl]azanide
PubChem CID28732430
Molecular FormulaC9H16N2O2S2
Molecular Weight248.37 g/mol
Exact Mass248.07
IUPAC Namemethylsulfonyl-[2-[(5-methylthiophen-2-yl)methylazaniumyl]ethyl]azanide
SMILESCc1ccc(C[NH2+]CC[N-]S(C)(=O)=O)s1
InChIInChI=1S/C9H15N2O2S2/c1-8-3-4-9(14-8)7-10-5-6-11-15(2,12)13/h3-4,10H,5-7H2,1-2H3/q-1/p+1
InChIKeyOETRMVZJSDOQQH-UHFFFAOYSA-O
XLogP0.45
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methylsulfonyl-[2-[(5-methylthiophen-2-yl)methylazaniumyl]ethyl]azanide?
The IUPAC name of methylsulfonyl-[2-[(5-methylthiophen-2-yl)methylazaniumyl]ethyl]azanide (CID 28732430) is methylsulfonyl-[2-[(5-methylthiophen-2-yl)methylazaniumyl]ethyl]azanide.
What is the SMILES notation for methylsulfonyl-[2-[(5-methylthiophen-2-yl)methylazaniumyl]ethyl]azanide?
The canonical SMILES for methylsulfonyl-[2-[(5-methylthiophen-2-yl)methylazaniumyl]ethyl]azanide is Cc1ccc(C[NH2+]CC[N-]S(C)(=O)=O)s1.
What is the InChIKey of methylsulfonyl-[2-[(5-methylthiophen-2-yl)methylazaniumyl]ethyl]azanide?
The InChIKey is OETRMVZJSDOQQH-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H15N2O2S2/c1-8-3-4-9(14-8)7-10-5-6-11-15(2,12)13/h3-4,10H,5-7H2,1-2H3/q-1/p+1.
What are the key properties of methylsulfonyl-[2-[(5-methylthiophen-2-yl)methylazaniumyl]ethyl]azanide?
methylsulfonyl-[2-[(5-methylthiophen-2-yl)methylazaniumyl]ethyl]azanide has a molecular weight of 248.37 g/mol, XLogP of 0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfonyl-[2-[(5-methylthiophen-2-yl)methylazaniumyl]ethyl]azanide is sourced from PubChem (CID 28732430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).