(3-butan-2-yl-5-tert-butyl-2-methoxyanilino)methanesulfinic acid

C16H27NO3S — CID 70888215

IUPAC(3-butan-2-yl-5-tert-butyl-2-methoxyanilino)methanesulfinic acid
SMILESCCC(C)c1cc(C(C)(C)C)cc(NCS(=O)O)c1OC
InChIInChI=1S/C16H27NO3S/c1-7-11(2)13-8-12(16(3,4)5)9-14(15(13)20-6)17-10-21(18)19/h8-9,11,17H,7,10H2,1-6H3,(H,18,19)
InChIKeyFKKKEBIGKUMVIT-UHFFFAOYSA-N
MW313.46 g/mol
LogP4.10
Rot. Bonds6

About (3-butan-2-yl-5-tert-butyl-2-methoxyanilino)methanesulfinic acid

(3-butan-2-yl-5-tert-butyl-2-methoxyanilino)methanesulfinic acid (PubChem CID 70888215) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is (3-butan-2-yl-5-tert-butyl-2-methoxyanilino)methanesulfinic acid.

Molecular Properties

Compound Name(3-butan-2-yl-5-tert-butyl-2-methoxyanilino)methanesulfinic acid
PubChem CID70888215
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name(3-butan-2-yl-5-tert-butyl-2-methoxyanilino)methanesulfinic acid
SMILESCCC(C)c1cc(C(C)(C)C)cc(NCS(=O)O)c1OC
InChIInChI=1S/C16H27NO3S/c1-7-11(2)13-8-12(16(3,4)5)9-14(15(13)20-6)17-10-21(18)19/h8-9,11,17H,7,10H2,1-6H3,(H,18,19)
InChIKeyFKKKEBIGKUMVIT-UHFFFAOYSA-N
XLogP4.10
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 54.10
H-Bond Donors ≤ 52
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 (3-butan-2-yl-5-tert-butyl-2-methoxyanilino)methanesulfinic acid?
The IUPAC name of (3-butan-2-yl-5-tert-butyl-2-methoxyanilino)methanesulfinic acid (CID 70888215) is (3-butan-2-yl-5-tert-butyl-2-methoxyanilino)methanesulfinic acid.
What is the SMILES notation for (3-butan-2-yl-5-tert-butyl-2-methoxyanilino)methanesulfinic acid?
The canonical SMILES for (3-butan-2-yl-5-tert-butyl-2-methoxyanilino)methanesulfinic acid is CCC(C)c1cc(C(C)(C)C)cc(NCS(=O)O)c1OC.
What is the InChIKey of (3-butan-2-yl-5-tert-butyl-2-methoxyanilino)methanesulfinic acid?
The InChIKey is FKKKEBIGKUMVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-7-11(2)13-8-12(16(3,4)5)9-14(15(13)20-6)17-10-21(18)19/h8-9,11,17H,7,10H2,1-6H3,(H,18,19).
What are the key properties of (3-butan-2-yl-5-tert-butyl-2-methoxyanilino)methanesulfinic acid?
(3-butan-2-yl-5-tert-butyl-2-methoxyanilino)methanesulfinic acid has a molecular weight of 313.46 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butan-2-yl-5-tert-butyl-2-methoxyanilino)methanesulfinic acid is sourced from PubChem (CID 70888215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).