1-[4-(4-isocyanophenyl)sulfanylphenyl]butan-1-one

C17H15NOS — CID 152847434

IUPAC1-[4-(4-isocyanophenyl)sulfanylphenyl]butan-1-one
SMILES[C-]#[N+]c1ccc(Sc2ccc(C(=O)CCC)cc2)cc1
InChIInChI=1S/C17H15NOS/c1-3-4-17(19)13-5-9-15(10-6-13)20-16-11-7-14(18-2)8-12-16/h5-12H,3-4H2,1H3
InChIKeyTUKNHOCKPARDKC-UHFFFAOYSA-N
MW281.38 g/mol
LogP5.37
Rot. Bonds5

About 1-[4-(4-isocyanophenyl)sulfanylphenyl]butan-1-one

1-[4-(4-isocyanophenyl)sulfanylphenyl]butan-1-one (PubChem CID 152847434) has the molecular formula C17H15NOS and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-[4-(4-isocyanophenyl)sulfanylphenyl]butan-1-one.

Molecular Properties

Compound Name1-[4-(4-isocyanophenyl)sulfanylphenyl]butan-1-one
PubChem CID152847434
Molecular FormulaC17H15NOS
Molecular Weight281.38 g/mol
Exact Mass281.09
IUPAC Name1-[4-(4-isocyanophenyl)sulfanylphenyl]butan-1-one
SMILES[C-]#[N+]c1ccc(Sc2ccc(C(=O)CCC)cc2)cc1
InChIInChI=1S/C17H15NOS/c1-3-4-17(19)13-5-9-15(10-6-13)20-16-11-7-14(18-2)8-12-16/h5-12H,3-4H2,1H3
InChIKeyTUKNHOCKPARDKC-UHFFFAOYSA-N
XLogP5.37
TPSA21.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.38
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethylsulfanylphenyl)butan-1-one
CID 82052811
1-[4-(2-oxopropylsulfanyl)phenyl]butan-1-one
CID 82164674
1-(4-nonylsulfanylphenyl)butan-1-one
CID 98903878
formaldehyde;1-(4-propylphenyl)butan-1-one
CID 143969560
3-(1,3-dioxolan-2-yl)-1-(4-isocyanophenyl)propan-1-one
CID 171744513
1-phenylbutan-1-one
CID 10315
1-[4-[4-(2-oxobutanoyl)phenyl]sulfanylphenyl]butane-1,2-dione
CID 150765357
1-phenylbutan-1-one;hydrobromide
CID 139638507
2-(4-pentanoylphenyl)sulfanylbenzoic acid
CID 125468389
1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylphenyl]butan-1-one
CID 82164633
propyl 2-(4-butanoylphenyl)sulfanylpropanoate
CID 82164649
1-(6-butanoylnaphthalen-2-yl)butan-1-one
CID 170450514

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-isocyanophenyl)sulfanylphenyl]butan-1-one?
The IUPAC name of 1-[4-(4-isocyanophenyl)sulfanylphenyl]butan-1-one (CID 152847434) is 1-[4-(4-isocyanophenyl)sulfanylphenyl]butan-1-one.
What is the SMILES notation for 1-[4-(4-isocyanophenyl)sulfanylphenyl]butan-1-one?
The canonical SMILES for 1-[4-(4-isocyanophenyl)sulfanylphenyl]butan-1-one is [C-]#[N+]c1ccc(Sc2ccc(C(=O)CCC)cc2)cc1.
What is the InChIKey of 1-[4-(4-isocyanophenyl)sulfanylphenyl]butan-1-one?
The InChIKey is TUKNHOCKPARDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NOS/c1-3-4-17(19)13-5-9-15(10-6-13)20-16-11-7-14(18-2)8-12-16/h5-12H,3-4H2,1H3.
What are the key properties of 1-[4-(4-isocyanophenyl)sulfanylphenyl]butan-1-one?
1-[4-(4-isocyanophenyl)sulfanylphenyl]butan-1-one has a molecular weight of 281.38 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-isocyanophenyl)sulfanylphenyl]butan-1-one is sourced from PubChem (CID 152847434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).