[[4-(2,2-dimethylbutanoylamino)phenyl]-hydroxy-propan-2-ylidene-λ6-sulfanylidene]methanolate

C16H24NO3S- — CID 23561590

IUPAC[[4-(2,2-dimethylbutanoylamino)phenyl]-hydroxy-propan-2-ylidene-λ6-sulfanylidene]methanolate
SMILESCCC(C)(C)C(=O)Nc1ccc(S(O)(=C[O-])=C(C)C)cc1
InChIInChI=1S/C16H25NO3S/c1-6-16(4,5)15(19)17-13-7-9-14(10-8-13)21(20,11-18)12(2)3/h7-11,18,20H,6H2,1-5H3,(H,17,19)/p-1
InChIKeyHRMIVKZXDQAWDI-UHFFFAOYSA-M
MW310.44 g/mol
LogP3.03
Rot. Bonds4

About [[4-(2,2-dimethylbutanoylamino)phenyl]-hydroxy-propan-2-ylidene-λ6-sulfanylidene]methanolate

[[4-(2,2-dimethylbutanoylamino)phenyl]-hydroxy-propan-2-ylidene-λ6-sulfanylidene]methanolate (PubChem CID 23561590) has the molecular formula C16H24NO3S- and a molecular weight of 310.44 g/mol. Its IUPAC name is [[4-(2,2-dimethylbutanoylamino)phenyl]-hydroxy-propan-2-ylidene-λ6-sulfanylidene]methanolate.

Molecular Properties

Compound Name[[4-(2,2-dimethylbutanoylamino)phenyl]-hydroxy-propan-2-ylidene-λ6-sulfanylidene]methanolate
PubChem CID23561590
Molecular FormulaC16H24NO3S-
Molecular Weight310.44 g/mol
Exact Mass310.15
IUPAC Name[[4-(2,2-dimethylbutanoylamino)phenyl]-hydroxy-propan-2-ylidene-λ6-sulfanylidene]methanolate
SMILESCCC(C)(C)C(=O)Nc1ccc(S(O)(=C[O-])=C(C)C)cc1
InChIInChI=1S/C16H25NO3S/c1-6-16(4,5)15(19)17-13-7-9-14(10-8-13)21(20,11-18)12(2)3/h7-11,18,20H,6H2,1-5H3,(H,17,19)/p-1
InChIKeyHRMIVKZXDQAWDI-UHFFFAOYSA-M
XLogP3.03
TPSA72.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-N-[4-(methylsulfamoyl)phenyl]butanamide
CID 59806865
N-(4-chlorophenyl)-2,2-dimethylbutanamide
CID 842553
N-(4-formylphenyl)-2,2-dimethylbutanamide
CID 89484843
2,2-dimethyl-N-[4-(propan-2-ylsulfamoyl)phenyl]butanamide
CID 58611685
2,2-dimethyl-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]butanamide
CID 177287967
N-(4-carbamothioylphenyl)-2,2-dimethylbutanamide
CID 55103346
2-[4-(2,2-dimethylbutanoylamino)anilino]propanoic acid
CID 59104816
N-[4-[hydroxy(methoxy)methyl]phenyl]-2,2-dimethylbutanamide
CID 66908403
2-[4-(2,2-dimethylbutanoylamino)phenyl]sulfanylacetic acid
CID 23382692
N-[4-[2-(hydroxyamino)-2-oxo-1-phenylethyl]phenyl]-2,2-dimethylbutanamide
CID 87444428
N-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-2,2-dimethylbutanamide
CID 89162909
N-(3-bromophenyl)-2,2-dimethylbutanamide
CID 670009

Frequently Asked Questions

What is the IUPAC name of [[4-(2,2-dimethylbutanoylamino)phenyl]-hydroxy-propan-2-ylidene-λ6-sulfanylidene]methanolate?
The IUPAC name of [[4-(2,2-dimethylbutanoylamino)phenyl]-hydroxy-propan-2-ylidene-λ6-sulfanylidene]methanolate (CID 23561590) is [[4-(2,2-dimethylbutanoylamino)phenyl]-hydroxy-propan-2-ylidene-λ6-sulfanylidene]methanolate.
What is the SMILES notation for [[4-(2,2-dimethylbutanoylamino)phenyl]-hydroxy-propan-2-ylidene-λ6-sulfanylidene]methanolate?
The canonical SMILES for [[4-(2,2-dimethylbutanoylamino)phenyl]-hydroxy-propan-2-ylidene-λ6-sulfanylidene]methanolate is CCC(C)(C)C(=O)Nc1ccc(S(O)(=C[O-])=C(C)C)cc1.
What is the InChIKey of [[4-(2,2-dimethylbutanoylamino)phenyl]-hydroxy-propan-2-ylidene-λ6-sulfanylidene]methanolate?
The InChIKey is HRMIVKZXDQAWDI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H25NO3S/c1-6-16(4,5)15(19)17-13-7-9-14(10-8-13)21(20,11-18)12(2)3/h7-11,18,20H,6H2,1-5H3,(H,17,19)/p-1.
What are the key properties of [[4-(2,2-dimethylbutanoylamino)phenyl]-hydroxy-propan-2-ylidene-λ6-sulfanylidene]methanolate?
[[4-(2,2-dimethylbutanoylamino)phenyl]-hydroxy-propan-2-ylidene-λ6-sulfanylidene]methanolate has a molecular weight of 310.44 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(2,2-dimethylbutanoylamino)phenyl]-hydroxy-propan-2-ylidene-λ6-sulfanylidene]methanolate is sourced from PubChem (CID 23561590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).