4-[2-(4-sulfanylbut-1-ynyl)phenyl]but-3-yne-1-thiol

C14H14S2 — CID 102107477

IUPAC4-[2-(4-sulfanylbut-1-ynyl)phenyl]but-3-yne-1-thiol
SMILESSCCC#Cc1ccccc1C#CCCS
InChIInChI=1S/C14H14S2/c15-11-5-3-9-13-7-1-2-8-14(13)10-4-6-12-16/h1-2,7-8,15-16H,5-6,11-12H2
InChIKeyHINGSHAOVPMXHR-UHFFFAOYSA-N
MW246.40 g/mol
LogP3.03
Rot. Bonds2

About 4-[2-(4-sulfanylbut-1-ynyl)phenyl]but-3-yne-1-thiol

4-[2-(4-sulfanylbut-1-ynyl)phenyl]but-3-yne-1-thiol (PubChem CID 102107477) has the molecular formula C14H14S2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 4-[2-(4-sulfanylbut-1-ynyl)phenyl]but-3-yne-1-thiol.

Molecular Properties

Compound Name4-[2-(4-sulfanylbut-1-ynyl)phenyl]but-3-yne-1-thiol
PubChem CID102107477
Molecular FormulaC14H14S2
Molecular Weight246.40 g/mol
Exact Mass246.05
IUPAC Name4-[2-(4-sulfanylbut-1-ynyl)phenyl]but-3-yne-1-thiol
SMILESSCCC#Cc1ccccc1C#CCCS
InChIInChI=1S/C14H14S2/c15-11-5-3-9-13-7-1-2-8-14(13)10-4-6-12-16/h1-2,7-8,15-16H,5-6,11-12H2
InChIKeyHINGSHAOVPMXHR-UHFFFAOYSA-N
XLogP3.03
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-sulfanylbut-1-ynyl)phenyl]but-3-yne-1-thiol?
The IUPAC name of 4-[2-(4-sulfanylbut-1-ynyl)phenyl]but-3-yne-1-thiol (CID 102107477) is 4-[2-(4-sulfanylbut-1-ynyl)phenyl]but-3-yne-1-thiol.
What is the SMILES notation for 4-[2-(4-sulfanylbut-1-ynyl)phenyl]but-3-yne-1-thiol?
The canonical SMILES for 4-[2-(4-sulfanylbut-1-ynyl)phenyl]but-3-yne-1-thiol is SCCC#Cc1ccccc1C#CCCS.
What is the InChIKey of 4-[2-(4-sulfanylbut-1-ynyl)phenyl]but-3-yne-1-thiol?
The InChIKey is HINGSHAOVPMXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14S2/c15-11-5-3-9-13-7-1-2-8-14(13)10-4-6-12-16/h1-2,7-8,15-16H,5-6,11-12H2.
What are the key properties of 4-[2-(4-sulfanylbut-1-ynyl)phenyl]but-3-yne-1-thiol?
4-[2-(4-sulfanylbut-1-ynyl)phenyl]but-3-yne-1-thiol has a molecular weight of 246.40 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-sulfanylbut-1-ynyl)phenyl]but-3-yne-1-thiol is sourced from PubChem (CID 102107477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).