1-butoxy-2-chloro-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene

C19H16ClNOS — CID 86066366

IUPAC1-butoxy-2-chloro-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene
SMILESCCCCOc1ccc(C#Cc2ccc(N=C=S)cc2)cc1Cl
InChIInChI=1S/C19H16ClNOS/c1-2-3-12-22-19-11-8-16(13-18(19)20)5-4-15-6-9-17(10-7-15)21-14-23/h6-11,13H,2-3,12H2,1H3
InChIKeyFSJODGHGRBKPNM-UHFFFAOYSA-N
MW341.86 g/mol
LogP5.65
Rot. Bonds5

About 1-butoxy-2-chloro-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene

1-butoxy-2-chloro-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene (PubChem CID 86066366) has the molecular formula C19H16ClNOS and a molecular weight of 341.86 g/mol. Its IUPAC name is 1-butoxy-2-chloro-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-butoxy-2-chloro-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene
PubChem CID86066366
Molecular FormulaC19H16ClNOS
Molecular Weight341.86 g/mol
Exact Mass341.06
IUPAC Name1-butoxy-2-chloro-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene
SMILESCCCCOc1ccc(C#Cc2ccc(N=C=S)cc2)cc1Cl
InChIInChI=1S/C19H16ClNOS/c1-2-3-12-22-19-11-8-16(13-18(19)20)5-4-15-6-9-17(10-7-15)21-14-23/h6-11,13H,2-3,12H2,1H3
InChIKeyFSJODGHGRBKPNM-UHFFFAOYSA-N
XLogP5.65
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.86
LogP ≤ 55.65
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-butoxy-4-isothiocyanatobenzene
CID 3496013
2-fluoro-1-[2-(4-isothiocyanatophenyl)ethynyl]-4-[2-(4-pentoxyphenyl)ethynyl]benzene
CID 101363359
(3-chloro-4-decoxyphenyl)-phenyldiazene
CID 101410584
1,3-difluoro-2-[2-[4-(4-isothiocyanatophenyl)phenyl]ethynyl]-5-pentylbenzene
CID 171752347
1-[2-(4-butylcyclohexyl)ethyl]-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene
CID 101231370
2-chloro-4-methylsulfanyl-1-pentoxybenzene
CID 91657258
1-isothiocyanato-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739070
4-[2-(3,4-didodecoxyphenyl)ethynyl]benzonitrile
CID 122400688
2-(4-butoxy-3-chlorophenyl)acetic acid
CID 27380
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
1-(4-butoxy-3-chlorophenyl)ethanol
CID 91632940
O-[(4-butoxy-3-chlorophenyl)methyl]hydroxylamine
CID 13380966

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-2-chloro-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene?
The IUPAC name of 1-butoxy-2-chloro-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene (CID 86066366) is 1-butoxy-2-chloro-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene.
What is the SMILES notation for 1-butoxy-2-chloro-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene?
The canonical SMILES for 1-butoxy-2-chloro-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene is CCCCOc1ccc(C#Cc2ccc(N=C=S)cc2)cc1Cl.
What is the InChIKey of 1-butoxy-2-chloro-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene?
The InChIKey is FSJODGHGRBKPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNOS/c1-2-3-12-22-19-11-8-16(13-18(19)20)5-4-15-6-9-17(10-7-15)21-14-23/h6-11,13H,2-3,12H2,1H3.
What are the key properties of 1-butoxy-2-chloro-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene?
1-butoxy-2-chloro-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene has a molecular weight of 341.86 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-2-chloro-4-[2-(4-isothiocyanatophenyl)ethynyl]benzene is sourced from PubChem (CID 86066366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).