1-benzyl-4-methylsulfanylbenzene;but-2-yne

C18H20S — CID 144850170

IUPAC1-benzyl-4-methylsulfanylbenzene;but-2-yne
SMILESCC#CC.CSc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C14H14S.C4H6/c1-15-14-9-7-13(8-10-14)11-12-5-3-2-4-6-12;1-3-4-2/h2-10H,11H2,1H3;1-2H3
InChIKeyDUTQGEIUNUHDEF-UHFFFAOYSA-N
MW268.43 g/mol
LogP5.03
Rot. Bonds3

About 1-benzyl-4-methylsulfanylbenzene;but-2-yne

1-benzyl-4-methylsulfanylbenzene;but-2-yne (PubChem CID 144850170) has the molecular formula C18H20S and a molecular weight of 268.43 g/mol. Its IUPAC name is 1-benzyl-4-methylsulfanylbenzene;but-2-yne.

Molecular Properties

Compound Name1-benzyl-4-methylsulfanylbenzene;but-2-yne
PubChem CID144850170
Molecular FormulaC18H20S
Molecular Weight268.43 g/mol
Exact Mass268.13
IUPAC Name1-benzyl-4-methylsulfanylbenzene;but-2-yne
SMILESCC#CC.CSc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C14H14S.C4H6/c1-15-14-9-7-13(8-10-14)11-12-5-3-2-4-6-12;1-3-4-2/h2-10H,11H2,1H3;1-2H3
InChIKeyDUTQGEIUNUHDEF-UHFFFAOYSA-N
XLogP5.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.43
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-methylsulfanylbenzene;but-2-yne?
The IUPAC name of 1-benzyl-4-methylsulfanylbenzene;but-2-yne (CID 144850170) is 1-benzyl-4-methylsulfanylbenzene;but-2-yne.
What is the SMILES notation for 1-benzyl-4-methylsulfanylbenzene;but-2-yne?
The canonical SMILES for 1-benzyl-4-methylsulfanylbenzene;but-2-yne is CC#CC.CSc1ccc(Cc2ccccc2)cc1.
What is the InChIKey of 1-benzyl-4-methylsulfanylbenzene;but-2-yne?
The InChIKey is DUTQGEIUNUHDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14S.C4H6/c1-15-14-9-7-13(8-10-14)11-12-5-3-2-4-6-12;1-3-4-2/h2-10H,11H2,1H3;1-2H3.
What are the key properties of 1-benzyl-4-methylsulfanylbenzene;but-2-yne?
1-benzyl-4-methylsulfanylbenzene;but-2-yne has a molecular weight of 268.43 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-methylsulfanylbenzene;but-2-yne is sourced from PubChem (CID 144850170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).