1-butoxy-4-(2-phenylsulfanylethynyl)benzene

C18H18OS — CID 19993335

IUPAC1-butoxy-4-(2-phenylsulfanylethynyl)benzene
SMILESCCCCOc1ccc(C#CSc2ccccc2)cc1
InChIInChI=1S/C18H18OS/c1-2-3-14-19-17-11-9-16(10-12-17)13-15-20-18-7-5-4-6-8-18/h4-12H,2-3,14H2,1H3
InChIKeySOAGHZKWGRTGOP-UHFFFAOYSA-N
MW282.41 g/mol
LogP4.97
Rot. Bonds5

About 1-butoxy-4-(2-phenylsulfanylethynyl)benzene

1-butoxy-4-(2-phenylsulfanylethynyl)benzene (PubChem CID 19993335) has the molecular formula C18H18OS and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-butoxy-4-(2-phenylsulfanylethynyl)benzene.

Molecular Properties

Compound Name1-butoxy-4-(2-phenylsulfanylethynyl)benzene
PubChem CID19993335
Molecular FormulaC18H18OS
Molecular Weight282.41 g/mol
Exact Mass282.11
IUPAC Name1-butoxy-4-(2-phenylsulfanylethynyl)benzene
SMILESCCCCOc1ccc(C#CSc2ccccc2)cc1
InChIInChI=1S/C18H18OS/c1-2-3-14-19-17-11-9-16(10-12-17)13-15-20-18-7-5-4-6-8-18/h4-12H,2-3,14H2,1H3
InChIKeySOAGHZKWGRTGOP-UHFFFAOYSA-N
XLogP4.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-butoxy-4-(2-phenylsulfanylethynyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-pentoxy-4-(2-phenylsulfanylethynyl)benzene
CID 19993028
1-hexoxy-4-(2-phenylsulfanylethynyl)benzene pentafluoride
CID 19993281
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
1-butoxy-4-[2-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethynyl]benzene
CID 141226399
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
butoxybenzene;propanal
CID 174367271
1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
CID 15184823
1-butoxy-4-(2-phenylsulfanylethyl)benzene;pentahydrofluoride
CID 67939398
1,4-dibutoxybenzene;phenol
CID 174756360
pentoxybenzene;undecane
CID 174778179
1-butoxy-4-(phenylsulfanyloxymethyl)benzene;pentahydrofluoride
CID 67939452
azane;propoxybenzene
CID 66667480

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-(2-phenylsulfanylethynyl)benzene?
The IUPAC name of 1-butoxy-4-(2-phenylsulfanylethynyl)benzene (CID 19993335) is 1-butoxy-4-(2-phenylsulfanylethynyl)benzene.
What is the SMILES notation for 1-butoxy-4-(2-phenylsulfanylethynyl)benzene?
The canonical SMILES for 1-butoxy-4-(2-phenylsulfanylethynyl)benzene is CCCCOc1ccc(C#CSc2ccccc2)cc1.
What is the InChIKey of 1-butoxy-4-(2-phenylsulfanylethynyl)benzene?
The InChIKey is SOAGHZKWGRTGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18OS/c1-2-3-14-19-17-11-9-16(10-12-17)13-15-20-18-7-5-4-6-8-18/h4-12H,2-3,14H2,1H3.
What are the key properties of 1-butoxy-4-(2-phenylsulfanylethynyl)benzene?
1-butoxy-4-(2-phenylsulfanylethynyl)benzene has a molecular weight of 282.41 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-(2-phenylsulfanylethynyl)benzene is sourced from PubChem (CID 19993335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).