4-phenylsulfanylbut-1-en-3-ynylsulfanylbenzene

C16H12S2 — CID 71368652

IUPAC4-phenylsulfanylbut-1-en-3-ynylsulfanylbenzene
SMILESC(#CSc1ccccc1)C=CSc1ccccc1
InChIInChI=1S/C16H12S2/c1-3-9-15(10-4-1)17-13-7-8-14-18-16-11-5-2-6-12-16/h1-7,9-13H
InChIKeyHPYALTRYPWGVSU-UHFFFAOYSA-N
MW268.41 g/mol
LogP5.05
Rot. Bonds3

About 4-phenylsulfanylbut-1-en-3-ynylsulfanylbenzene

4-phenylsulfanylbut-1-en-3-ynylsulfanylbenzene (PubChem CID 71368652) has the molecular formula C16H12S2 and a molecular weight of 268.41 g/mol. Its IUPAC name is 4-phenylsulfanylbut-1-en-3-ynylsulfanylbenzene.

Molecular Properties

Compound Name4-phenylsulfanylbut-1-en-3-ynylsulfanylbenzene
PubChem CID71368652
Molecular FormulaC16H12S2
Molecular Weight268.41 g/mol
Exact Mass268.04
IUPAC Name4-phenylsulfanylbut-1-en-3-ynylsulfanylbenzene
SMILESC(#CSc1ccccc1)C=CSc1ccccc1
InChIInChI=1S/C16H12S2/c1-3-9-15(10-4-1)17-13-7-8-14-18-16-11-5-2-6-12-16/h1-7,9-13H
InChIKeyHPYALTRYPWGVSU-UHFFFAOYSA-N
XLogP5.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.41
LogP ≤ 55.05
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

4-methylpent-3-en-1-ynylsulfanylbenzene
CID 10012708
3,3,3-trifluoroprop-1-enylsulfanylbenzene
CID 73014289
(E)-4-phenylsulfanylbut-3-en-1-ol
CID 10821256
[(Z)-pent-1-enyl]sulfanylbenzene
CID 10397364
[(1Z)-buta-1,3-dienyl]sulfanylbenzene
CID 5367968
[(E)-4-phenylsulfanylbut-1-enyl]sulfanylbenzene
CID 15920993
[(1E,3E)-4-bromobuta-1,3-dienyl]sulfanylbenzene
CID 11791331
(Z)-3-phenylsulfanylprop-2-en-1-ol
CID 12685459
[(E)-but-1-enyl]sulfanylbenzene
CID 5463005
[(E)-2-phenylselanylethenyl]sulfanylbenzene
CID 13334237
azane;(E)-3-phenylsulfanylprop-2-enoic acid
CID 131666969
2-phenylselanylethynylsulfanylbenzene
CID 14640001

Frequently Asked Questions

What is the IUPAC name of 4-phenylsulfanylbut-1-en-3-ynylsulfanylbenzene?
The IUPAC name of 4-phenylsulfanylbut-1-en-3-ynylsulfanylbenzene (CID 71368652) is 4-phenylsulfanylbut-1-en-3-ynylsulfanylbenzene.
What is the SMILES notation for 4-phenylsulfanylbut-1-en-3-ynylsulfanylbenzene?
The canonical SMILES for 4-phenylsulfanylbut-1-en-3-ynylsulfanylbenzene is C(#CSc1ccccc1)C=CSc1ccccc1.
What is the InChIKey of 4-phenylsulfanylbut-1-en-3-ynylsulfanylbenzene?
The InChIKey is HPYALTRYPWGVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12S2/c1-3-9-15(10-4-1)17-13-7-8-14-18-16-11-5-2-6-12-16/h1-7,9-13H.
What are the key properties of 4-phenylsulfanylbut-1-en-3-ynylsulfanylbenzene?
4-phenylsulfanylbut-1-en-3-ynylsulfanylbenzene has a molecular weight of 268.41 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylsulfanylbut-1-en-3-ynylsulfanylbenzene is sourced from PubChem (CID 71368652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).