4-[4-[(2-methylphenyl)methylsulfanylmethyl]phenyl]but-3-yn-1-ol

C19H20OS — CID 62769472

IUPAC4-[4-[(2-methylphenyl)methylsulfanylmethyl]phenyl]but-3-yn-1-ol
SMILESCc1ccccc1CSCc1ccc(C#CCCO)cc1
InChIInChI=1S/C19H20OS/c1-16-6-2-3-8-19(16)15-21-14-18-11-9-17(10-12-18)7-4-5-13-20/h2-3,6,8-12,20H,5,13-15H2,1H3
InChIKeyVYAKATDMYZZSSK-UHFFFAOYSA-N
MW296.44 g/mol
LogP4.16
Rot. Bonds5

About 4-[4-[(2-methylphenyl)methylsulfanylmethyl]phenyl]but-3-yn-1-ol

4-[4-[(2-methylphenyl)methylsulfanylmethyl]phenyl]but-3-yn-1-ol (PubChem CID 62769472) has the molecular formula C19H20OS and a molecular weight of 296.44 g/mol. Its IUPAC name is 4-[4-[(2-methylphenyl)methylsulfanylmethyl]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-[(2-methylphenyl)methylsulfanylmethyl]phenyl]but-3-yn-1-ol
PubChem CID62769472
Molecular FormulaC19H20OS
Molecular Weight296.44 g/mol
Exact Mass296.12
IUPAC Name4-[4-[(2-methylphenyl)methylsulfanylmethyl]phenyl]but-3-yn-1-ol
SMILESCc1ccccc1CSCc1ccc(C#CCCO)cc1
InChIInChI=1S/C19H20OS/c1-16-6-2-3-8-19(16)15-21-14-18-11-9-17(10-12-18)7-4-5-13-20/h2-3,6,8-12,20H,5,13-15H2,1H3
InChIKeyVYAKATDMYZZSSK-UHFFFAOYSA-N
XLogP4.16
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-methylphenyl)methylsulfanylmethyl]phenol
CID 18959071
[4-[(2-methylphenyl)methylsulfanylmethyl]phenyl]methanamine
CID 55112779
4-[3-(hydroxymethyl)-4-methylphenyl]but-3-yn-1-ol
CID 130712503
tert-butyl 2-[[4-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]acetate
CID 116687460
3-[2-[(2-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-amine
CID 62771774
2-[(2-methylphenyl)methylsulfanylmethyl]aniline
CID 62055179
4-[3-fluoro-4-(propylsulfanylmethyl)phenyl]but-3-yn-1-ol
CID 54974717
1-(but-3-ynylsulfanylmethyl)-2-methylbenzene
CID 63654866
2-bromo-1-fluoro-4-[(2-methylphenyl)methylsulfanylmethyl]benzene
CID 55192429
4-fluoro-3-[(2-methylphenyl)methylsulfanylmethyl]benzonitrile
CID 60705862
4-[4-(4-hydroxybut-1-ynyl)phenyl]-2-methylphenol
CID 170792835
4-[(2-methylphenyl)methylsulfanylmethyl]-2-nitroaniline
CID 62769498

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-methylphenyl)methylsulfanylmethyl]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-[(2-methylphenyl)methylsulfanylmethyl]phenyl]but-3-yn-1-ol (CID 62769472) is 4-[4-[(2-methylphenyl)methylsulfanylmethyl]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-[(2-methylphenyl)methylsulfanylmethyl]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-[(2-methylphenyl)methylsulfanylmethyl]phenyl]but-3-yn-1-ol is Cc1ccccc1CSCc1ccc(C#CCCO)cc1.
What is the InChIKey of 4-[4-[(2-methylphenyl)methylsulfanylmethyl]phenyl]but-3-yn-1-ol?
The InChIKey is VYAKATDMYZZSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20OS/c1-16-6-2-3-8-19(16)15-21-14-18-11-9-17(10-12-18)7-4-5-13-20/h2-3,6,8-12,20H,5,13-15H2,1H3.
What are the key properties of 4-[4-[(2-methylphenyl)methylsulfanylmethyl]phenyl]but-3-yn-1-ol?
4-[4-[(2-methylphenyl)methylsulfanylmethyl]phenyl]but-3-yn-1-ol has a molecular weight of 296.44 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-methylphenyl)methylsulfanylmethyl]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 62769472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).