1-butan-2-ylsulfanyl-4-isocyanatobenzene

C11H13NOS — CID 20591456

IUPAC1-butan-2-ylsulfanyl-4-isocyanatobenzene
SMILESCCC(C)Sc1ccc(N=C=O)cc1
InChIInChI=1S/C11H13NOS/c1-3-9(2)14-11-6-4-10(5-7-11)12-8-13/h4-7,9H,3H2,1-2H3
InChIKeyNUPCGHJZURSJGG-UHFFFAOYSA-N
MW207.30 g/mol
LogP3.54
Rot. Bonds4

About 1-butan-2-ylsulfanyl-4-isocyanatobenzene

1-butan-2-ylsulfanyl-4-isocyanatobenzene (PubChem CID 20591456) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is 1-butan-2-ylsulfanyl-4-isocyanatobenzene.

Molecular Properties

Compound Name1-butan-2-ylsulfanyl-4-isocyanatobenzene
PubChem CID20591456
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name1-butan-2-ylsulfanyl-4-isocyanatobenzene
SMILESCCC(C)Sc1ccc(N=C=O)cc1
InChIInChI=1S/C11H13NOS/c1-3-9(2)14-11-6-4-10(5-7-11)12-8-13/h4-7,9H,3H2,1-2H3
InChIKeyNUPCGHJZURSJGG-UHFFFAOYSA-N
XLogP3.54
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-yl-4-isocyanatobenzene
CID 4167303
[(2S)-butan-2-yl]sulfanylbenzene
CID 12812299
1-(4-butan-2-ylsulfanylphenoxy)ethanol
CID 70445939
2-(4-butan-2-ylsulfanylphenoxy)propan-1-amine
CID 19816569
2-(4-butan-2-ylsulfanylphenyl)sulfanylethanol
CID 15662558
benzene;ethane;isocyanatobenzene;propane
CID 158706801
1-isocyanato-4-prop-2-enylsulfanylbenzene
CID 119088458
S-ethyl N-[2-(4-butan-2-ylsulfanylphenyl)sulfanylethyl]carbamothioate
CID 14552623
N-[2-(4-butan-2-ylsulfanylphenoxy)propoxy]propan-1-imine
CID 88668793
4-[(2S)-butan-2-yl]sulfanyl-2-methylaniline
CID 51684097
1-isocyanato-4-octadecylbenzene
CID 89155729
(4-butan-2-ylsulfanylphenyl)-[4-(2-methylbutan-2-yl)phenyl]methanone
CID 70884517

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylsulfanyl-4-isocyanatobenzene?
The IUPAC name of 1-butan-2-ylsulfanyl-4-isocyanatobenzene (CID 20591456) is 1-butan-2-ylsulfanyl-4-isocyanatobenzene.
What is the SMILES notation for 1-butan-2-ylsulfanyl-4-isocyanatobenzene?
The canonical SMILES for 1-butan-2-ylsulfanyl-4-isocyanatobenzene is CCC(C)Sc1ccc(N=C=O)cc1.
What is the InChIKey of 1-butan-2-ylsulfanyl-4-isocyanatobenzene?
The InChIKey is NUPCGHJZURSJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-3-9(2)14-11-6-4-10(5-7-11)12-8-13/h4-7,9H,3H2,1-2H3.
What are the key properties of 1-butan-2-ylsulfanyl-4-isocyanatobenzene?
1-butan-2-ylsulfanyl-4-isocyanatobenzene has a molecular weight of 207.30 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylsulfanyl-4-isocyanatobenzene is sourced from PubChem (CID 20591456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).