3-(3-phenylprop-1-ynylsulfanyl)prop-2-ynylbenzene

C18H14S — CID 54414267

IUPAC3-(3-phenylprop-1-ynylsulfanyl)prop-2-ynylbenzene
SMILESC(#CSC#CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H14S/c1-3-9-17(10-4-1)13-7-15-19-16-8-14-18-11-5-2-6-12-18/h1-6,9-12H,13-14H2
InChIKeyVWGZJEXRPBULBZ-UHFFFAOYSA-N
MW262.38 g/mol
LogP4.13
Rot. Bonds2

About 3-(3-phenylprop-1-ynylsulfanyl)prop-2-ynylbenzene

3-(3-phenylprop-1-ynylsulfanyl)prop-2-ynylbenzene (PubChem CID 54414267) has the molecular formula C18H14S and a molecular weight of 262.38 g/mol. Its IUPAC name is 3-(3-phenylprop-1-ynylsulfanyl)prop-2-ynylbenzene.

Molecular Properties

Compound Name3-(3-phenylprop-1-ynylsulfanyl)prop-2-ynylbenzene
PubChem CID54414267
Molecular FormulaC18H14S
Molecular Weight262.38 g/mol
Exact Mass262.08
IUPAC Name3-(3-phenylprop-1-ynylsulfanyl)prop-2-ynylbenzene
SMILESC(#CSC#CCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H14S/c1-3-9-17(10-4-1)13-7-15-19-16-8-14-18-11-5-2-6-12-18/h1-6,9-12H,13-14H2
InChIKeyVWGZJEXRPBULBZ-UHFFFAOYSA-N
XLogP4.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 54.13
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

CID 177494540
CID 177494540
hepta-2,4,6-triynylbenzene
CID 53432367
N-methyl-3-phenylprop-1-yn-1-amine
CID 163624738
4-phenylbut-2-ynoic acid
CID 22023702
3-cyclopropylprop-2-ynylbenzene
CID 121008116
2-phenylethylidynerhenium
CID 15769334
1-ethynyl-2-(3-phenylprop-1-ynyl)benzene
CID 132546495
1-chloro-4-(3-phenylprop-2-ynyl)benzene
CID 71393321
3-(3-phenylprop-1-ynyl)thiophene
CID 135010577
bis(3-phenylprop-1-ynyl) carbonate
CID 89437290
palladium;bis(tribenzylphosphane)
CID 87652258
1,2-dichloro-3-(3-phenylprop-1-ynyl)benzene
CID 68707622

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylprop-1-ynylsulfanyl)prop-2-ynylbenzene?
The IUPAC name of 3-(3-phenylprop-1-ynylsulfanyl)prop-2-ynylbenzene (CID 54414267) is 3-(3-phenylprop-1-ynylsulfanyl)prop-2-ynylbenzene.
What is the SMILES notation for 3-(3-phenylprop-1-ynylsulfanyl)prop-2-ynylbenzene?
The canonical SMILES for 3-(3-phenylprop-1-ynylsulfanyl)prop-2-ynylbenzene is C(#CSC#CCc1ccccc1)Cc1ccccc1.
What is the InChIKey of 3-(3-phenylprop-1-ynylsulfanyl)prop-2-ynylbenzene?
The InChIKey is VWGZJEXRPBULBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14S/c1-3-9-17(10-4-1)13-7-15-19-16-8-14-18-11-5-2-6-12-18/h1-6,9-12H,13-14H2.
What are the key properties of 3-(3-phenylprop-1-ynylsulfanyl)prop-2-ynylbenzene?
3-(3-phenylprop-1-ynylsulfanyl)prop-2-ynylbenzene has a molecular weight of 262.38 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylprop-1-ynylsulfanyl)prop-2-ynylbenzene is sourced from PubChem (CID 54414267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).