1-ethynyl-2-[(2-ethynylphenyl)methylsulfanylmethyl]benzene

C18H14S — CID 175242226

IUPAC1-ethynyl-2-[(2-ethynylphenyl)methylsulfanylmethyl]benzene
SMILESC#Cc1ccccc1CSCc1ccccc1C#C
InChIInChI=1S/C18H14S/c1-3-15-9-5-7-11-17(15)13-19-14-18-12-8-6-10-16(18)4-2/h1-2,5-12H,13-14H2
InChIKeySRTZPMSGQIPULF-UHFFFAOYSA-N
MW262.38 g/mol
LogP4.08
Rot. Bonds4

About 1-ethynyl-2-[(2-ethynylphenyl)methylsulfanylmethyl]benzene

1-ethynyl-2-[(2-ethynylphenyl)methylsulfanylmethyl]benzene (PubChem CID 175242226) has the molecular formula C18H14S and a molecular weight of 262.38 g/mol. Its IUPAC name is 1-ethynyl-2-[(2-ethynylphenyl)methylsulfanylmethyl]benzene.

Molecular Properties

Compound Name1-ethynyl-2-[(2-ethynylphenyl)methylsulfanylmethyl]benzene
PubChem CID175242226
Molecular FormulaC18H14S
Molecular Weight262.38 g/mol
Exact Mass262.08
IUPAC Name1-ethynyl-2-[(2-ethynylphenyl)methylsulfanylmethyl]benzene
SMILESC#Cc1ccccc1CSCc1ccccc1C#C
InChIInChI=1S/C18H14S/c1-3-15-9-5-7-11-17(15)13-19-14-18-12-8-6-10-16(18)4-2/h1-2,5-12H,13-14H2
InChIKeySRTZPMSGQIPULF-UHFFFAOYSA-N
XLogP4.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 54.08
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-ethynyl-2-[(2-ethynylphenyl)methylsulfanylmethyl]benzene?
The IUPAC name of 1-ethynyl-2-[(2-ethynylphenyl)methylsulfanylmethyl]benzene (CID 175242226) is 1-ethynyl-2-[(2-ethynylphenyl)methylsulfanylmethyl]benzene.
What is the SMILES notation for 1-ethynyl-2-[(2-ethynylphenyl)methylsulfanylmethyl]benzene?
The canonical SMILES for 1-ethynyl-2-[(2-ethynylphenyl)methylsulfanylmethyl]benzene is C#Cc1ccccc1CSCc1ccccc1C#C.
What is the InChIKey of 1-ethynyl-2-[(2-ethynylphenyl)methylsulfanylmethyl]benzene?
The InChIKey is SRTZPMSGQIPULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14S/c1-3-15-9-5-7-11-17(15)13-19-14-18-12-8-6-10-16(18)4-2/h1-2,5-12H,13-14H2.
What are the key properties of 1-ethynyl-2-[(2-ethynylphenyl)methylsulfanylmethyl]benzene?
1-ethynyl-2-[(2-ethynylphenyl)methylsulfanylmethyl]benzene has a molecular weight of 262.38 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-2-[(2-ethynylphenyl)methylsulfanylmethyl]benzene is sourced from PubChem (CID 175242226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).