CID 175557978

C11H18NO2S- — CID 175557978

IUPAC—
SMILESCc1cc(C)c(C)c(C)c1C.NS(=O)[O-]
InChIInChI=1S/C11H16.H3NO2S/c1-7-6-8(2)10(4)11(5)9(7)3;1-4(2)3/h6H,1-5H3;1H2,(H,2,3)/p-1
InChIKeyLWUZVBTZONBWCU-UHFFFAOYSA-M
MW228.34 g/mol
LogP1.97
Rot. Bonds

About CID 175557978

CID 175557978 (PubChem CID 175557978) has the molecular formula C11H18NO2S- and a molecular weight of 228.34 g/mol.

Molecular Properties

Compound NameCID 175557978
PubChem CID175557978
Molecular FormulaC11H18NO2S-
Molecular Weight228.34 g/mol
Exact Mass228.11
IUPAC Name—
SMILESCc1cc(C)c(C)c(C)c1C.NS(=O)[O-]
InChIInChI=1S/C11H16.H3NO2S/c1-7-6-8(2)10(4)11(5)9(7)3;1-4(2)3/h6H,1-5H3;1H2,(H,2,3)/p-1
InChIKeyLWUZVBTZONBWCU-UHFFFAOYSA-M
XLogP1.97
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 CID 175557978?
The IUPAC name of CID 175557978 (CID 175557978) is not available.
What is the SMILES notation for CID 175557978?
The canonical SMILES for CID 175557978 is Cc1cc(C)c(C)c(C)c1C.NS(=O)[O-].
What is the InChIKey of CID 175557978?
The InChIKey is LWUZVBTZONBWCU-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16.H3NO2S/c1-7-6-8(2)10(4)11(5)9(7)3;1-4(2)3/h6H,1-5H3;1H2,(H,2,3)/p-1.
What are the key properties of CID 175557978?
CID 175557978 has a molecular weight of 228.34 g/mol, XLogP of 1.97, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175557978 is sourced from PubChem (CID 175557978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).