1-methyl-4-(6-phenylhex-5-ynylsulfanyl)benzene

C19H20S — CID 166624727

IUPAC1-methyl-4-(6-phenylhex-5-ynylsulfanyl)benzene
SMILESCc1ccc(SCCCCC#Cc2ccccc2)cc1
InChIInChI=1S/C19H20S/c1-17-12-14-19(15-13-17)20-16-8-3-2-5-9-18-10-6-4-7-11-18/h4,6-7,10-15H,2-3,8,16H2,1H3
InChIKeyMJGXIDVQRBNHEO-UHFFFAOYSA-N
MW280.44 g/mol
LogP5.31
Rot. Bonds5

About 1-methyl-4-(6-phenylhex-5-ynylsulfanyl)benzene

1-methyl-4-(6-phenylhex-5-ynylsulfanyl)benzene (PubChem CID 166624727) has the molecular formula C19H20S and a molecular weight of 280.44 g/mol. Its IUPAC name is 1-methyl-4-(6-phenylhex-5-ynylsulfanyl)benzene.

Molecular Properties

Compound Name1-methyl-4-(6-phenylhex-5-ynylsulfanyl)benzene
PubChem CID166624727
Molecular FormulaC19H20S
Molecular Weight280.44 g/mol
Exact Mass280.13
IUPAC Name1-methyl-4-(6-phenylhex-5-ynylsulfanyl)benzene
SMILESCc1ccc(SCCCCC#Cc2ccccc2)cc1
InChIInChI=1S/C19H20S/c1-17-12-14-19(15-13-17)20-16-8-3-2-5-9-18-10-6-4-7-11-18/h4,6-7,10-15H,2-3,8,16H2,1H3
InChIKeyMJGXIDVQRBNHEO-UHFFFAOYSA-N
XLogP5.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.44
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-(3-phenoxypropylsulfanyl)benzene
CID 101473758
1-methyl-4-(8-phenyloct-1-en-7-yn-2-yl)benzene
CID 166448261
tridec-1-ynylbenzene
CID 19991064
ethane;non-1-ynylbenzene
CID 143616673
6-bromohex-1-ynylbenzene
CID 10728550
deca-1,9-diynylbenzene
CID 86004260
1-(6-chlorohexylsulfanyl)-4-methylbenzene
CID 63499124
12,12-dimethyltridec-1-ynylbenzene
CID 151442672
1-butylsulfanyl-4-methylbenzene;ethane
CID 145281456
1-methyl-4-(4-octylsulfanylphenyl)benzene
CID 70387614
ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809
1-methyl-4-(2-phenylsulfanylethoxy)benzene
CID 21280733

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(6-phenylhex-5-ynylsulfanyl)benzene?
The IUPAC name of 1-methyl-4-(6-phenylhex-5-ynylsulfanyl)benzene (CID 166624727) is 1-methyl-4-(6-phenylhex-5-ynylsulfanyl)benzene.
What is the SMILES notation for 1-methyl-4-(6-phenylhex-5-ynylsulfanyl)benzene?
The canonical SMILES for 1-methyl-4-(6-phenylhex-5-ynylsulfanyl)benzene is Cc1ccc(SCCCCC#Cc2ccccc2)cc1.
What is the InChIKey of 1-methyl-4-(6-phenylhex-5-ynylsulfanyl)benzene?
The InChIKey is MJGXIDVQRBNHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20S/c1-17-12-14-19(15-13-17)20-16-8-3-2-5-9-18-10-6-4-7-11-18/h4,6-7,10-15H,2-3,8,16H2,1H3.
What are the key properties of 1-methyl-4-(6-phenylhex-5-ynylsulfanyl)benzene?
1-methyl-4-(6-phenylhex-5-ynylsulfanyl)benzene has a molecular weight of 280.44 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(6-phenylhex-5-ynylsulfanyl)benzene is sourced from PubChem (CID 166624727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).