1,3-bis(2-methylsulfanylethynyl)benzene

C12H10S2 — CID 145028304

IUPAC1,3-bis(2-methylsulfanylethynyl)benzene
SMILESCSC#Cc1cccc(C#CSC)c1
InChIInChI=1S/C12H10S2/c1-13-8-6-11-4-3-5-12(10-11)7-9-14-2/h3-5,10H,1-2H3
InChIKeyQWFHAMWEPHIHSZ-UHFFFAOYSA-N
MW218.35 g/mol
LogP3.03
Rot. Bonds

About 1,3-bis(2-methylsulfanylethynyl)benzene

1,3-bis(2-methylsulfanylethynyl)benzene (PubChem CID 145028304) has the molecular formula C12H10S2 and a molecular weight of 218.35 g/mol. Its IUPAC name is 1,3-bis(2-methylsulfanylethynyl)benzene.

Molecular Properties

Compound Name1,3-bis(2-methylsulfanylethynyl)benzene
PubChem CID145028304
Molecular FormulaC12H10S2
Molecular Weight218.35 g/mol
Exact Mass218.02
IUPAC Name1,3-bis(2-methylsulfanylethynyl)benzene
SMILESCSC#Cc1cccc(C#CSC)c1
InChIInChI=1S/C12H10S2/c1-13-8-6-11-4-3-5-12(10-11)7-9-14-2/h3-5,10H,1-2H3
InChIKeyQWFHAMWEPHIHSZ-UHFFFAOYSA-N
XLogP3.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.35
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylsulfanylethynyl)-3-prop-1-ynylbenzene
CID 163672845
1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 170459723
methylsulfanylmethane;2-phenylethynylbenzene
CID 166709013
3-[2-(3-cyanophenyl)ethynyl]benzonitrile
CID 12022275
ethane;1-methyl-3,5-bis[2-(3-methylphenyl)ethynyl]benzene
CID 145152115
tri(propan-2-yl)-[2-[4-[2-[4-[2-[3-[2-[4-[2-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]silane
CID 102510770
3-[2-(4-methylsulfanylphenyl)ethynyl]aniline
CID 146003705
4-[4-[2-[3-[2-(4-pyridin-4-ylphenyl)ethynyl]phenyl]ethynyl]phenyl]pyridine
CID 102471924
trimethyl-[3-(2-phenylethynyl)phenyl]silane
CID 66902044
2-[3-(hydroxymethyl)phenyl]ethynyl thiohypoiodite
CID 167449599
CID 173073657
CID 173073657
1-methyl-3-[6-(3-methylphenyl)hexa-1,3,5-triynyl]benzene
CID 58986459

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-methylsulfanylethynyl)benzene?
The IUPAC name of 1,3-bis(2-methylsulfanylethynyl)benzene (CID 145028304) is 1,3-bis(2-methylsulfanylethynyl)benzene.
What is the SMILES notation for 1,3-bis(2-methylsulfanylethynyl)benzene?
The canonical SMILES for 1,3-bis(2-methylsulfanylethynyl)benzene is CSC#Cc1cccc(C#CSC)c1.
What is the InChIKey of 1,3-bis(2-methylsulfanylethynyl)benzene?
The InChIKey is QWFHAMWEPHIHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10S2/c1-13-8-6-11-4-3-5-12(10-11)7-9-14-2/h3-5,10H,1-2H3.
What are the key properties of 1,3-bis(2-methylsulfanylethynyl)benzene?
1,3-bis(2-methylsulfanylethynyl)benzene has a molecular weight of 218.35 g/mol, XLogP of 3.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-methylsulfanylethynyl)benzene is sourced from PubChem (CID 145028304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).