1-methyl-2-(pent-4-ynylsulfanylmethyl)benzene

C13H16S — CID 115870730

IUPAC1-methyl-2-(pent-4-ynylsulfanylmethyl)benzene
SMILESC#CCCCSCc1ccccc1C
InChIInChI=1S/C13H16S/c1-3-4-7-10-14-11-13-9-6-5-8-12(13)2/h1,5-6,8-9H,4,7,10-11H2,2H3
InChIKeyWQHDWHVNTVZGQF-UHFFFAOYSA-N
MW204.34 g/mol
LogP3.64
Rot. Bonds5

About 1-methyl-2-(pent-4-ynylsulfanylmethyl)benzene

1-methyl-2-(pent-4-ynylsulfanylmethyl)benzene (PubChem CID 115870730) has the molecular formula C13H16S and a molecular weight of 204.34 g/mol. Its IUPAC name is 1-methyl-2-(pent-4-ynylsulfanylmethyl)benzene.

Molecular Properties

Compound Name1-methyl-2-(pent-4-ynylsulfanylmethyl)benzene
PubChem CID115870730
Molecular FormulaC13H16S
Molecular Weight204.34 g/mol
Exact Mass204.10
IUPAC Name1-methyl-2-(pent-4-ynylsulfanylmethyl)benzene
SMILESC#CCCCSCc1ccccc1C
InChIInChI=1S/C13H16S/c1-3-4-7-10-14-11-13-9-6-5-8-12(13)2/h1,5-6,8-9H,4,7,10-11H2,2H3
InChIKeyWQHDWHVNTVZGQF-UHFFFAOYSA-N
XLogP3.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 53.64
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(pent-4-ynylsulfanylmethyl)benzene?
The IUPAC name of 1-methyl-2-(pent-4-ynylsulfanylmethyl)benzene (CID 115870730) is 1-methyl-2-(pent-4-ynylsulfanylmethyl)benzene.
What is the SMILES notation for 1-methyl-2-(pent-4-ynylsulfanylmethyl)benzene?
The canonical SMILES for 1-methyl-2-(pent-4-ynylsulfanylmethyl)benzene is C#CCCCSCc1ccccc1C.
What is the InChIKey of 1-methyl-2-(pent-4-ynylsulfanylmethyl)benzene?
The InChIKey is WQHDWHVNTVZGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16S/c1-3-4-7-10-14-11-13-9-6-5-8-12(13)2/h1,5-6,8-9H,4,7,10-11H2,2H3.
What are the key properties of 1-methyl-2-(pent-4-ynylsulfanylmethyl)benzene?
1-methyl-2-(pent-4-ynylsulfanylmethyl)benzene has a molecular weight of 204.34 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(pent-4-ynylsulfanylmethyl)benzene is sourced from PubChem (CID 115870730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).