1-(2-sulfanylidene-1,3-benzoxazol-3-yl)dodecan-1-one

C19H27NO2S — CID 71348638

IUPAC1-(2-sulfanylidene-1,3-benzoxazol-3-yl)dodecan-1-one
SMILESCCCCCCCCCCCC(=O)n1c(=S)oc2ccccc21
InChIInChI=1S/C19H27NO2S/c1-2-3-4-5-6-7-8-9-10-15-18(21)20-16-13-11-12-14-17(16)22-19(20)23/h11-14H,2-10,15H2,1H3
InChIKeyXLCGIVVKLNYJQM-UHFFFAOYSA-N
MW333.50 g/mol
LogP6.52
Rot. Bonds10

About 1-(2-sulfanylidene-1,3-benzoxazol-3-yl)dodecan-1-one

1-(2-sulfanylidene-1,3-benzoxazol-3-yl)dodecan-1-one (PubChem CID 71348638) has the molecular formula C19H27NO2S and a molecular weight of 333.50 g/mol. Its IUPAC name is 1-(2-sulfanylidene-1,3-benzoxazol-3-yl)dodecan-1-one.

Molecular Properties

Compound Name1-(2-sulfanylidene-1,3-benzoxazol-3-yl)dodecan-1-one
PubChem CID71348638
Molecular FormulaC19H27NO2S
Molecular Weight333.50 g/mol
Exact Mass333.18
IUPAC Name1-(2-sulfanylidene-1,3-benzoxazol-3-yl)dodecan-1-one
SMILESCCCCCCCCCCCC(=O)n1c(=S)oc2ccccc21
InChIInChI=1S/C19H27NO2S/c1-2-3-4-5-6-7-8-9-10-15-18(21)20-16-13-11-12-14-17(16)22-19(20)23/h11-14H,2-10,15H2,1H3
InChIKeyXLCGIVVKLNYJQM-UHFFFAOYSA-N
XLogP6.52
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.50
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(2-sulfanylidene-1,3-benzoxazol-3-yl)dodecan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-acetyl-2-sulfanylidenebenzimidazol-1-yl)hexan-1-one
CID 54769395
1-indol-1-yloctadecan-1-one
CID 58661273
(E)-1-(2-sulfanylidene-1,3-benzoxazol-3-yl)but-2-en-1-one
CID 14089747
1-(2,5-dihydroxypyrrol-1-yl)nonan-1-one
CID 54432084
1-(2,5-dihydroxypyrrol-1-yl)tetradecan-1-one
CID 123388577
3-[3-(4-propylphenyl)propanoyl]-1,3-benzoxazol-2-one
CID 149456763
(4-methoxyphenyl)-(2-sulfanylidene-1,3-benzoxazol-3-yl)methanone
CID 683815
1-pyrrol-1-yltetradecan-1-one
CID 91591634
[4-[6-butoxy-5-[2-butoxy-6-[4-(2-sulfanylidene-1,3-benzoxazole-3-carbonyl)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl]-(2-sulfanylidene-1,3-benzoxazol-3-yl)methanone
CID 122212703
chromen-2-one;tetradecanoic acid
CID 175211555
chromen-2-one;undecan-2-one
CID 163846600
4-(2-sulfanylidene-1,3-benzoxazol-3-yl)but-3-en-2-one
CID 3090544

Frequently Asked Questions

What is the IUPAC name of 1-(2-sulfanylidene-1,3-benzoxazol-3-yl)dodecan-1-one?
The IUPAC name of 1-(2-sulfanylidene-1,3-benzoxazol-3-yl)dodecan-1-one (CID 71348638) is 1-(2-sulfanylidene-1,3-benzoxazol-3-yl)dodecan-1-one.
What is the SMILES notation for 1-(2-sulfanylidene-1,3-benzoxazol-3-yl)dodecan-1-one?
The canonical SMILES for 1-(2-sulfanylidene-1,3-benzoxazol-3-yl)dodecan-1-one is CCCCCCCCCCCC(=O)n1c(=S)oc2ccccc21.
What is the InChIKey of 1-(2-sulfanylidene-1,3-benzoxazol-3-yl)dodecan-1-one?
The InChIKey is XLCGIVVKLNYJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2S/c1-2-3-4-5-6-7-8-9-10-15-18(21)20-16-13-11-12-14-17(16)22-19(20)23/h11-14H,2-10,15H2,1H3.
What are the key properties of 1-(2-sulfanylidene-1,3-benzoxazol-3-yl)dodecan-1-one?
1-(2-sulfanylidene-1,3-benzoxazol-3-yl)dodecan-1-one has a molecular weight of 333.50 g/mol, XLogP of 6.52, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-sulfanylidene-1,3-benzoxazol-3-yl)dodecan-1-one is sourced from PubChem (CID 71348638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).