4,4-dimethyl-6-[4-(4-methylphenyl)sulfinylbutoxy]-1H-3,1-benzoxazin-2-one

C21H25NO4S — CID 13260559

IUPAC4,4-dimethyl-6-[4-(4-methylphenyl)sulfinylbutoxy]-1H-3,1-benzoxazin-2-one
SMILESCc1ccc(S(=O)CCCCOc2ccc3c(c2)C(C)(C)OC(=O)N3)cc1
InChIInChI=1S/C21H25NO4S/c1-15-6-9-17(10-7-15)27(24)13-5-4-12-25-16-8-11-19-18(14-16)21(2,3)26-20(23)22-19/h6-11,14H,4-5,12-13H2,1-3H3,(H,22,23)
InChIKeySWCBMQNZNTUHSN-UHFFFAOYSA-N
MW387.50 g/mol
LogP4.76
Rot. Bonds7

About 4,4-dimethyl-6-[4-(4-methylphenyl)sulfinylbutoxy]-1H-3,1-benzoxazin-2-one

4,4-dimethyl-6-[4-(4-methylphenyl)sulfinylbutoxy]-1H-3,1-benzoxazin-2-one (PubChem CID 13260559) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is 4,4-dimethyl-6-[4-(4-methylphenyl)sulfinylbutoxy]-1H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name4,4-dimethyl-6-[4-(4-methylphenyl)sulfinylbutoxy]-1H-3,1-benzoxazin-2-one
PubChem CID13260559
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name4,4-dimethyl-6-[4-(4-methylphenyl)sulfinylbutoxy]-1H-3,1-benzoxazin-2-one
SMILESCc1ccc(S(=O)CCCCOc2ccc3c(c2)C(C)(C)OC(=O)N3)cc1
InChIInChI=1S/C21H25NO4S/c1-15-6-9-17(10-7-15)27(24)13-5-4-12-25-16-8-11-19-18(14-16)21(2,3)26-20(23)22-19/h6-11,14H,4-5,12-13H2,1-3H3,(H,22,23)
InChIKeySWCBMQNZNTUHSN-UHFFFAOYSA-N
XLogP4.76
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4,4-dimethyl-6-[4-(4-methylphenyl)sulfinylbutoxy]-1H-3,1-benzoxazin-2-one?
The IUPAC name of 4,4-dimethyl-6-[4-(4-methylphenyl)sulfinylbutoxy]-1H-3,1-benzoxazin-2-one (CID 13260559) is 4,4-dimethyl-6-[4-(4-methylphenyl)sulfinylbutoxy]-1H-3,1-benzoxazin-2-one.
What is the SMILES notation for 4,4-dimethyl-6-[4-(4-methylphenyl)sulfinylbutoxy]-1H-3,1-benzoxazin-2-one?
The canonical SMILES for 4,4-dimethyl-6-[4-(4-methylphenyl)sulfinylbutoxy]-1H-3,1-benzoxazin-2-one is Cc1ccc(S(=O)CCCCOc2ccc3c(c2)C(C)(C)OC(=O)N3)cc1.
What is the InChIKey of 4,4-dimethyl-6-[4-(4-methylphenyl)sulfinylbutoxy]-1H-3,1-benzoxazin-2-one?
The InChIKey is SWCBMQNZNTUHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-15-6-9-17(10-7-15)27(24)13-5-4-12-25-16-8-11-19-18(14-16)21(2,3)26-20(23)22-19/h6-11,14H,4-5,12-13H2,1-3H3,(H,22,23).
What are the key properties of 4,4-dimethyl-6-[4-(4-methylphenyl)sulfinylbutoxy]-1H-3,1-benzoxazin-2-one?
4,4-dimethyl-6-[4-(4-methylphenyl)sulfinylbutoxy]-1H-3,1-benzoxazin-2-one has a molecular weight of 387.50 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6-[4-(4-methylphenyl)sulfinylbutoxy]-1H-3,1-benzoxazin-2-one is sourced from PubChem (CID 13260559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).