CID 102055976

C10H18NO4S+2 — CID 102055976

IUPAC—
SMILESCC1(C)[C@H]2CC[C@]1(C[S+]([O])(=O)O[NH3+])C(=O)C2
InChIInChI=1S/C10H18NO4S/c1-9(2)7-3-4-10(9,8(12)5-7)6-16(13,14)15-11/h7H,3-6H2,1-2,11H3/q+2/t7-,10-/m0/s1
InChIKeyRRLJNPWRNYYUFK-XVKPBYJWSA-N
MW248.32 g/mol
LogP0.32
Rot. Bonds3

About CID 102055976

CID 102055976 (PubChem CID 102055976) has the molecular formula C10H18NO4S+2 and a molecular weight of 248.32 g/mol.

Molecular Properties

Compound NameCID 102055976
PubChem CID102055976
Molecular FormulaC10H18NO4S+2
Molecular Weight248.32 g/mol
Exact Mass248.09
IUPAC Name—
SMILESCC1(C)[C@H]2CC[C@]1(C[S+]([O])(=O)O[NH3+])C(=O)C2
InChIInChI=1S/C10H18NO4S/c1-9(2)7-3-4-10(9,8(12)5-7)6-16(13,14)15-11/h7H,3-6H2,1-2,11H3/q+2/t7-,10-/m0/s1
InChIKeyRRLJNPWRNYYUFK-XVKPBYJWSA-N
XLogP0.32
TPSA90.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)propyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 122603320
7,7-dimethyl-1-(methylperoxysulfanylmethyl)bicyclo[2.2.1]heptan-2-one
CID 90381227
(1R)-7,7-dimethyl-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one
CID 121356054
7,7-dimethyl-1-(propoxymethyl)bicyclo[2.2.1]heptan-2-one
CID 174396903
7,7-dimethyl-1-(sulfenatomethyl)bicyclo[2.2.1]heptan-2-one
CID 58100465
7,7-dimethyl-1-(2-methylpropoxymethyl)bicyclo[2.2.1]heptan-2-one
CID 174300096
CID 90772571
CID 90772571
7,7-dimethyl-1-(sulfenatooxyperoxymethyl)bicyclo[2.2.1]heptan-2-one
CID 140699391
1-(hydroxysulfanyloxyperoxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 90295272
2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)acetamide
CID 174448310
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methyl sulfamate
CID 174754651
[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methyl sulfite
CID 59434273

Frequently Asked Questions

What is the IUPAC name of CID 102055976?
The IUPAC name of CID 102055976 (CID 102055976) is not available.
What is the SMILES notation for CID 102055976?
The canonical SMILES for CID 102055976 is CC1(C)[C@H]2CC[C@]1(C[S+]([O])(=O)O[NH3+])C(=O)C2.
What is the InChIKey of CID 102055976?
The InChIKey is RRLJNPWRNYYUFK-XVKPBYJWSA-N. The full InChI is InChI=1S/C10H18NO4S/c1-9(2)7-3-4-10(9,8(12)5-7)6-16(13,14)15-11/h7H,3-6H2,1-2,11H3/q+2/t7-,10-/m0/s1.
What are the key properties of CID 102055976?
CID 102055976 has a molecular weight of 248.32 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102055976 is sourced from PubChem (CID 102055976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).