1-(but-3-ynylsulfanylmethyl)-2-methylbenzene

C12H14S — CID 63654866

IUPAC1-(but-3-ynylsulfanylmethyl)-2-methylbenzene
SMILESC#CCCSCc1ccccc1C
InChIInChI=1S/C12H14S/c1-3-4-9-13-10-12-8-6-5-7-11(12)2/h1,5-8H,4,9-10H2,2H3
InChIKeyOLGAFEPAGYGSSJ-UHFFFAOYSA-N
MW190.31 g/mol
LogP3.25
Rot. Bonds4

About 1-(but-3-ynylsulfanylmethyl)-2-methylbenzene

1-(but-3-ynylsulfanylmethyl)-2-methylbenzene (PubChem CID 63654866) has the molecular formula C12H14S and a molecular weight of 190.31 g/mol. Its IUPAC name is 1-(but-3-ynylsulfanylmethyl)-2-methylbenzene.

Molecular Properties

Compound Name1-(but-3-ynylsulfanylmethyl)-2-methylbenzene
PubChem CID63654866
Molecular FormulaC12H14S
Molecular Weight190.31 g/mol
Exact Mass190.08
IUPAC Name1-(but-3-ynylsulfanylmethyl)-2-methylbenzene
SMILESC#CCCSCc1ccccc1C
InChIInChI=1S/C12H14S/c1-3-4-9-13-10-12-8-6-5-7-11(12)2/h1,5-8H,4,9-10H2,2H3
InChIKeyOLGAFEPAGYGSSJ-UHFFFAOYSA-N
XLogP3.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 53.25
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

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4-fluoro-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]aniline
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6-[(2-methylphenyl)methylsulfanyl]hexan-3-amine
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1-(2-methylphenyl)hept-6-yn-3-one
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4-[(2-methylphenyl)methylsulfanylmethyl]phenol
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[4-[(2-methylphenyl)methylsulfanylmethyl]phenyl]methanamine
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Frequently Asked Questions

What is the IUPAC name of 1-(but-3-ynylsulfanylmethyl)-2-methylbenzene?
The IUPAC name of 1-(but-3-ynylsulfanylmethyl)-2-methylbenzene (CID 63654866) is 1-(but-3-ynylsulfanylmethyl)-2-methylbenzene.
What is the SMILES notation for 1-(but-3-ynylsulfanylmethyl)-2-methylbenzene?
The canonical SMILES for 1-(but-3-ynylsulfanylmethyl)-2-methylbenzene is C#CCCSCc1ccccc1C.
What is the InChIKey of 1-(but-3-ynylsulfanylmethyl)-2-methylbenzene?
The InChIKey is OLGAFEPAGYGSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14S/c1-3-4-9-13-10-12-8-6-5-7-11(12)2/h1,5-8H,4,9-10H2,2H3.
What are the key properties of 1-(but-3-ynylsulfanylmethyl)-2-methylbenzene?
1-(but-3-ynylsulfanylmethyl)-2-methylbenzene has a molecular weight of 190.31 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(but-3-ynylsulfanylmethyl)-2-methylbenzene is sourced from PubChem (CID 63654866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).