1-butoxy-2-isothiocyanatobenzene

C11H13NOS — CID 4558872

IUPAC1-butoxy-2-isothiocyanatobenzene
SMILESCCCCOc1ccccc1N=C=S
InChIInChI=1S/C11H13NOS/c1-2-3-8-13-11-7-5-4-6-10(11)12-9-14/h4-7H,2-3,8H2,1H3
InChIKeyZNRKBBLPUOWVQZ-UHFFFAOYSA-N
MW207.30 g/mol
LogP3.60
Rot. Bonds5

About 1-butoxy-2-isothiocyanatobenzene

1-butoxy-2-isothiocyanatobenzene (PubChem CID 4558872) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is 1-butoxy-2-isothiocyanatobenzene.

Molecular Properties

Compound Name1-butoxy-2-isothiocyanatobenzene
PubChem CID4558872
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name1-butoxy-2-isothiocyanatobenzene
SMILESCCCCOc1ccccc1N=C=S
InChIInChI=1S/C11H13NOS/c1-2-3-8-13-11-7-5-4-6-10(11)12-9-14/h4-7H,2-3,8H2,1H3
InChIKeyZNRKBBLPUOWVQZ-UHFFFAOYSA-N
XLogP3.60
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butoxy-2-isothiocyanatobenzene?
The IUPAC name of 1-butoxy-2-isothiocyanatobenzene (CID 4558872) is 1-butoxy-2-isothiocyanatobenzene.
What is the SMILES notation for 1-butoxy-2-isothiocyanatobenzene?
The canonical SMILES for 1-butoxy-2-isothiocyanatobenzene is CCCCOc1ccccc1N=C=S.
What is the InChIKey of 1-butoxy-2-isothiocyanatobenzene?
The InChIKey is ZNRKBBLPUOWVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-2-3-8-13-11-7-5-4-6-10(11)12-9-14/h4-7H,2-3,8H2,1H3.
What are the key properties of 1-butoxy-2-isothiocyanatobenzene?
1-butoxy-2-isothiocyanatobenzene has a molecular weight of 207.30 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-2-isothiocyanatobenzene is sourced from PubChem (CID 4558872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).