CID 101461357

C8H3S — CID 101461357

IUPAC—
SMILES[C]#Cc1ccc(C#C)s1
InChIInChI=1S/C8H3S/c1-3-7-5-6-8(4-2)9-7/h1,5-6H
InChIKeyQPAAXLYUNUKCTA-UHFFFAOYSA-N
MW131.18 g/mol
LogP1.67
Rot. Bonds

About CID 101461357

CID 101461357 (PubChem CID 101461357) has the molecular formula C8H3S and a molecular weight of 131.18 g/mol.

Molecular Properties

Compound NameCID 101461357
PubChem CID101461357
Molecular FormulaC8H3S
Molecular Weight131.18 g/mol
Exact Mass131.00
IUPAC Name—
SMILES[C]#Cc1ccc(C#C)s1
InChIInChI=1S/C8H3S/c1-3-7-5-6-8(4-2)9-7/h1,5-6H
InChIKeyQPAAXLYUNUKCTA-UHFFFAOYSA-N
XLogP1.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-ethynyl-2-ethynylthiophene
CID 102280365
2-ethynyl-5-methylthiophene
CID 11007885
3-(5-ethynylthiophen-2-yl)prop-2-ynenitrile
CID 118198761
(5-ethynylthiophen-2-yl)-trimethylstannane
CID 59644824
2-ethynyl-5-thiophen-3-ylthiophene
CID 122241607
2-butyl-5-ethynylthiophene
CID 19422276
2-(5-ethynylthiophen-2-yl)pyridine
CID 15084146
2-[2-[(5-ethynylthiophen-2-yl)-methylamino]ethoxy]ethanol
CID 175111573
2-ethynylthiophene;thiophene
CID 175440846
2-ethynyl-5-(3-methoxyphenyl)thiophene
CID 146676306
4,10-diethynyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 23522104
4-[2-[5-(2-pyridin-4-ylethynyl)thiophen-2-yl]ethynyl]pyridine
CID 15900073

Frequently Asked Questions

What is the IUPAC name of CID 101461357?
The IUPAC name of CID 101461357 (CID 101461357) is not available.
What is the SMILES notation for CID 101461357?
The canonical SMILES for CID 101461357 is [C]#Cc1ccc(C#C)s1.
What is the InChIKey of CID 101461357?
The InChIKey is QPAAXLYUNUKCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3S/c1-3-7-5-6-8(4-2)9-7/h1,5-6H.
What are the key properties of CID 101461357?
CID 101461357 has a molecular weight of 131.18 g/mol, XLogP of 1.67, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101461357 is sourced from PubChem (CID 101461357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).