methylsulfanylbenzene;1-(2-methylsulfanylphenyl)naphthalene;2-(2-methylsulfanylphenyl)thiophene

C35H32S4 — CID 174321804

IUPACmethylsulfanylbenzene;1-(2-methylsulfanylphenyl)naphthalene;2-(2-methylsulfanylphenyl)thiophene
SMILESCSc1ccccc1.CSc1ccccc1-c1cccc2ccccc12.CSc1ccccc1-c1cccs1
InChIInChI=1S/C17H14S.C11H10S2.C7H8S/c1-18-17-12-5-4-10-16(17)15-11-6-8-13-7-2-3-9-14(13)15;1-12-10-6-3-2-5-9(10)11-7-4-8-13-11;1-8-7-5-3-2-4-6-7/h2-12H,1H3;2-8H,1H3;2-6H,1H3
InChIKeyYASYTROCSRSXSX-UHFFFAOYSA-N
MW580.91 g/mol
LogP11.77
Rot. Bonds5

About methylsulfanylbenzene;1-(2-methylsulfanylphenyl)naphthalene;2-(2-methylsulfanylphenyl)thiophene

methylsulfanylbenzene;1-(2-methylsulfanylphenyl)naphthalene;2-(2-methylsulfanylphenyl)thiophene (PubChem CID 174321804) has the molecular formula C35H32S4 and a molecular weight of 580.91 g/mol. Its IUPAC name is methylsulfanylbenzene;1-(2-methylsulfanylphenyl)naphthalene;2-(2-methylsulfanylphenyl)thiophene.

Molecular Properties

Compound Namemethylsulfanylbenzene;1-(2-methylsulfanylphenyl)naphthalene;2-(2-methylsulfanylphenyl)thiophene
PubChem CID174321804
Molecular FormulaC35H32S4
Molecular Weight580.91 g/mol
Exact Mass580.14
IUPAC Namemethylsulfanylbenzene;1-(2-methylsulfanylphenyl)naphthalene;2-(2-methylsulfanylphenyl)thiophene
SMILESCSc1ccccc1.CSc1ccccc1-c1cccc2ccccc12.CSc1ccccc1-c1cccs1
InChIInChI=1S/C17H14S.C11H10S2.C7H8S/c1-18-17-12-5-4-10-16(17)15-11-6-8-13-7-2-3-9-14(13)15;1-12-10-6-3-2-5-9(10)11-7-4-8-13-11;1-8-7-5-3-2-4-6-7/h2-12H,1H3;2-8H,1H3;2-6H,1H3
InChIKeyYASYTROCSRSXSX-UHFFFAOYSA-N
XLogP11.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.91
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methylsulfanylbenzene;1-(2-methylsulfanylphenyl)naphthalene;2-(2-methylsulfanylphenyl)thiophene?
The IUPAC name of methylsulfanylbenzene;1-(2-methylsulfanylphenyl)naphthalene;2-(2-methylsulfanylphenyl)thiophene (CID 174321804) is methylsulfanylbenzene;1-(2-methylsulfanylphenyl)naphthalene;2-(2-methylsulfanylphenyl)thiophene.
What is the SMILES notation for methylsulfanylbenzene;1-(2-methylsulfanylphenyl)naphthalene;2-(2-methylsulfanylphenyl)thiophene?
The canonical SMILES for methylsulfanylbenzene;1-(2-methylsulfanylphenyl)naphthalene;2-(2-methylsulfanylphenyl)thiophene is CSc1ccccc1.CSc1ccccc1-c1cccc2ccccc12.CSc1ccccc1-c1cccs1.
What is the InChIKey of methylsulfanylbenzene;1-(2-methylsulfanylphenyl)naphthalene;2-(2-methylsulfanylphenyl)thiophene?
The InChIKey is YASYTROCSRSXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14S.C11H10S2.C7H8S/c1-18-17-12-5-4-10-16(17)15-11-6-8-13-7-2-3-9-14(13)15;1-12-10-6-3-2-5-9(10)11-7-4-8-13-11;1-8-7-5-3-2-4-6-7/h2-12H,1H3;2-8H,1H3;2-6H,1H3.
What are the key properties of methylsulfanylbenzene;1-(2-methylsulfanylphenyl)naphthalene;2-(2-methylsulfanylphenyl)thiophene?
methylsulfanylbenzene;1-(2-methylsulfanylphenyl)naphthalene;2-(2-methylsulfanylphenyl)thiophene has a molecular weight of 580.91 g/mol, XLogP of 11.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanylbenzene;1-(2-methylsulfanylphenyl)naphthalene;2-(2-methylsulfanylphenyl)thiophene is sourced from PubChem (CID 174321804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).