(4-ethylthiophen-2-yl)-methyl-phenylsulfanium

C13H15S2+ — CID 87458756

IUPAC(4-ethylthiophen-2-yl)-methyl-phenylsulfanium
SMILESCCc1csc([S+](C)c2ccccc2)c1
InChIInChI=1S/C13H15S2/c1-3-11-9-13(14-10-11)15(2)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3/q+1
InChIKeyCVPYJUJNCLTBFJ-UHFFFAOYSA-N
MW235.40 g/mol
LogP3.98
Rot. Bonds3

About (4-ethylthiophen-2-yl)-methyl-phenylsulfanium

(4-ethylthiophen-2-yl)-methyl-phenylsulfanium (PubChem CID 87458756) has the molecular formula C13H15S2+ and a molecular weight of 235.40 g/mol. Its IUPAC name is (4-ethylthiophen-2-yl)-methyl-phenylsulfanium.

Molecular Properties

Compound Name(4-ethylthiophen-2-yl)-methyl-phenylsulfanium
PubChem CID87458756
Molecular FormulaC13H15S2+
Molecular Weight235.40 g/mol
Exact Mass235.06
IUPAC Name(4-ethylthiophen-2-yl)-methyl-phenylsulfanium
SMILESCCc1csc([S+](C)c2ccccc2)c1
InChIInChI=1S/C13H15S2/c1-3-11-9-13(14-10-11)15(2)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3/q+1
InChIKeyCVPYJUJNCLTBFJ-UHFFFAOYSA-N
XLogP3.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4-ethylthiophen-2-yl)-phenylmethanol
CID 121226309
ethylcyclodecapentaene
CID 90861705
ethane;4-ethyl-2-methylthiophene
CID 143587755
sulfanium ethylbenzene
CID 22726309
ethane;ethylbenzene
CID 90887003
ethylbenzene;molybdenum
CID 161189179
ethylbenzene;propane;hydroiodide
CID 142182216
ethane;ethylbenzene;propane
CID 91199618
(4-ethylthiophen-2-yl)methanol
CID 23261287
ethylbenzene;2-methylpropan-2-amine
CID 142271167
ethylbenzene;N-methylmethanamine
CID 19063869
bicyclo[2.2.0]hexa-1,3,5-triene;ethylbenzene
CID 175075360

Frequently Asked Questions

What is the IUPAC name of (4-ethylthiophen-2-yl)-methyl-phenylsulfanium?
The IUPAC name of (4-ethylthiophen-2-yl)-methyl-phenylsulfanium (CID 87458756) is (4-ethylthiophen-2-yl)-methyl-phenylsulfanium.
What is the SMILES notation for (4-ethylthiophen-2-yl)-methyl-phenylsulfanium?
The canonical SMILES for (4-ethylthiophen-2-yl)-methyl-phenylsulfanium is CCc1csc([S+](C)c2ccccc2)c1.
What is the InChIKey of (4-ethylthiophen-2-yl)-methyl-phenylsulfanium?
The InChIKey is CVPYJUJNCLTBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15S2/c1-3-11-9-13(14-10-11)15(2)12-7-5-4-6-8-12/h4-10H,3H2,1-2H3/q+1.
What are the key properties of (4-ethylthiophen-2-yl)-methyl-phenylsulfanium?
(4-ethylthiophen-2-yl)-methyl-phenylsulfanium has a molecular weight of 235.40 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylthiophen-2-yl)-methyl-phenylsulfanium is sourced from PubChem (CID 87458756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).