1-butoxy-4-isothiocyanatobenzene

C11H13NOS — CID 3496013

IUPAC1-butoxy-4-isothiocyanatobenzene
SMILESCCCCOc1ccc(N=C=S)cc1
InChIInChI=1S/C11H13NOS/c1-2-3-8-13-11-6-4-10(5-7-11)12-9-14/h4-7H,2-3,8H2,1H3
InChIKeyQVAMIJSFEORYOS-UHFFFAOYSA-N
MW207.30 g/mol
LogP3.60
Rot. Bonds5

About 1-butoxy-4-isothiocyanatobenzene

1-butoxy-4-isothiocyanatobenzene (PubChem CID 3496013) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is 1-butoxy-4-isothiocyanatobenzene.

Molecular Properties

Compound Name1-butoxy-4-isothiocyanatobenzene
PubChem CID3496013
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name1-butoxy-4-isothiocyanatobenzene
SMILESCCCCOc1ccc(N=C=S)cc1
InChIInChI=1S/C11H13NOS/c1-2-3-8-13-11-6-4-10(5-7-11)12-9-14/h4-7H,2-3,8H2,1H3
InChIKeyQVAMIJSFEORYOS-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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Related Compounds

1-isothiocyanato-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739070
2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]-4-[2-(4-pentoxyphenyl)ethynyl]benzene
CID 101363359
(4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 101490875
1-butoxy-2-chloro-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene
CID 86066366
bis(4-heptoxyphenyl)diazene
CID 13087198
1,4-dipentoxybenzene
CID 18314717
(4-isothiocyanatophenyl) nonanoate
CID 175120906
(4-hexadecoxyphenyl)-(4-methylphenyl)diazene
CID 102454987
(4-butoxyphenyl)-(4-ethynylphenyl)diazene
CID 101121251
2-butoxy-4-(4-isothiocyanatophenyl)-1,3-thiazole
CID 154100729
1,4-di(pentacontoxy)benzene
CID 88721659
1,4-di(tetradecoxy)benzene
CID 57023723

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-isothiocyanatobenzene?
The IUPAC name of 1-butoxy-4-isothiocyanatobenzene (CID 3496013) is 1-butoxy-4-isothiocyanatobenzene.
What is the SMILES notation for 1-butoxy-4-isothiocyanatobenzene?
The canonical SMILES for 1-butoxy-4-isothiocyanatobenzene is CCCCOc1ccc(N=C=S)cc1.
What is the InChIKey of 1-butoxy-4-isothiocyanatobenzene?
The InChIKey is QVAMIJSFEORYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-2-3-8-13-11-6-4-10(5-7-11)12-9-14/h4-7H,2-3,8H2,1H3.
What are the key properties of 1-butoxy-4-isothiocyanatobenzene?
1-butoxy-4-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-4-isothiocyanatobenzene is sourced from PubChem (CID 3496013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).