chloromethane;2-ethylthiophene;2-methyl-1-benzothiophene;2-methylnaphthalene;2-methyl-5-thiophen-2-ylthiophene

C39H46Cl4S4 — CID 158868577

IUPACchloromethane;2-ethylthiophene;2-methyl-1-benzothiophene;2-methylnaphthalene;2-methyl-5-thiophen-2-ylthiophene
SMILESCCc1cccs1.CCl.CCl.CCl.CCl.Cc1cc2ccccc2s1.Cc1ccc(-c2cccs2)s1.Cc1ccc2ccccc2c1
InChIInChI=1S/C11H10.C9H8S2.C9H8S.C6H8S.4CH3Cl/c1-9-6-7-10-4-2-3-5-11(10)8-9;1-7-4-5-9(11-7)8-3-2-6-10-8;1-7-6-8-4-2-3-5-9(8)10-7;1-2-6-4-3-5-7-6;4*1-2/h2-8H,1H3;2-6H,1H3;2-6H,1H3;3-5H,2H2,1H3;4*1H3
InChIKeyJBOCIJOZRLOXIX-UHFFFAOYSA-N
MW784.88 g/mol
LogP15.87
Rot. Bonds2

About chloromethane;2-ethylthiophene;2-methyl-1-benzothiophene;2-methylnaphthalene;2-methyl-5-thiophen-2-ylthiophene

chloromethane;2-ethylthiophene;2-methyl-1-benzothiophene;2-methylnaphthalene;2-methyl-5-thiophen-2-ylthiophene (PubChem CID 158868577) has the molecular formula C39H46Cl4S4 and a molecular weight of 784.88 g/mol. Its IUPAC name is chloromethane;2-ethylthiophene;2-methyl-1-benzothiophene;2-methylnaphthalene;2-methyl-5-thiophen-2-ylthiophene.

Molecular Properties

Compound Namechloromethane;2-ethylthiophene;2-methyl-1-benzothiophene;2-methylnaphthalene;2-methyl-5-thiophen-2-ylthiophene
PubChem CID158868577
Molecular FormulaC39H46Cl4S4
Molecular Weight784.88 g/mol
Exact Mass782.12
IUPAC Namechloromethane;2-ethylthiophene;2-methyl-1-benzothiophene;2-methylnaphthalene;2-methyl-5-thiophen-2-ylthiophene
SMILESCCc1cccs1.CCl.CCl.CCl.CCl.Cc1cc2ccccc2s1.Cc1ccc(-c2cccs2)s1.Cc1ccc2ccccc2c1
InChIInChI=1S/C11H10.C9H8S2.C9H8S.C6H8S.4CH3Cl/c1-9-6-7-10-4-2-3-5-11(10)8-9;1-7-4-5-9(11-7)8-3-2-6-10-8;1-7-6-8-4-2-3-5-9(8)10-7;1-2-6-4-3-5-7-6;4*1-2/h2-8H,1H3;2-6H,1H3;2-6H,1H3;3-5H,2H2,1H3;4*1H3
InChIKeyJBOCIJOZRLOXIX-UHFFFAOYSA-N
XLogP15.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.88
LogP ≤ 515.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chloromethane;2-ethylthiophene;2-methyl-1-benzothiophene;2-methylnaphthalene;2-methyl-5-thiophen-2-ylthiophene?
The IUPAC name of chloromethane;2-ethylthiophene;2-methyl-1-benzothiophene;2-methylnaphthalene;2-methyl-5-thiophen-2-ylthiophene (CID 158868577) is chloromethane;2-ethylthiophene;2-methyl-1-benzothiophene;2-methylnaphthalene;2-methyl-5-thiophen-2-ylthiophene.
What is the SMILES notation for chloromethane;2-ethylthiophene;2-methyl-1-benzothiophene;2-methylnaphthalene;2-methyl-5-thiophen-2-ylthiophene?
The canonical SMILES for chloromethane;2-ethylthiophene;2-methyl-1-benzothiophene;2-methylnaphthalene;2-methyl-5-thiophen-2-ylthiophene is CCc1cccs1.CCl.CCl.CCl.CCl.Cc1cc2ccccc2s1.Cc1ccc(-c2cccs2)s1.Cc1ccc2ccccc2c1.
What is the InChIKey of chloromethane;2-ethylthiophene;2-methyl-1-benzothiophene;2-methylnaphthalene;2-methyl-5-thiophen-2-ylthiophene?
The InChIKey is JBOCIJOZRLOXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10.C9H8S2.C9H8S.C6H8S.4CH3Cl/c1-9-6-7-10-4-2-3-5-11(10)8-9;1-7-4-5-9(11-7)8-3-2-6-10-8;1-7-6-8-4-2-3-5-9(8)10-7;1-2-6-4-3-5-7-6;4*1-2/h2-8H,1H3;2-6H,1H3;2-6H,1H3;3-5H,2H2,1H3;4*1H3.
What are the key properties of chloromethane;2-ethylthiophene;2-methyl-1-benzothiophene;2-methylnaphthalene;2-methyl-5-thiophen-2-ylthiophene?
chloromethane;2-ethylthiophene;2-methyl-1-benzothiophene;2-methylnaphthalene;2-methyl-5-thiophen-2-ylthiophene has a molecular weight of 784.88 g/mol, XLogP of 15.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;2-ethylthiophene;2-methyl-1-benzothiophene;2-methylnaphthalene;2-methyl-5-thiophen-2-ylthiophene is sourced from PubChem (CID 158868577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).