2-chloroethenylbenzene;methylsulfonylmethane;1,1,2,3,3-pentamethylguanidine

C16H28ClN3O2S — CID 174816760

IUPAC2-chloroethenylbenzene;methylsulfonylmethane;1,1,2,3,3-pentamethylguanidine
SMILESCN=C(N(C)C)N(C)C.CS(C)(=O)=O.ClC=Cc1ccccc1
InChIInChI=1S/C8H7Cl.C6H15N3.C2H6O2S/c9-7-6-8-4-2-1-3-5-8;1-7-6(8(2)3)9(4)5;1-5(2,3)4/h1-7H;1-5H3;1-2H3
InChIKeyBACKWSPLRAZLSG-UHFFFAOYSA-N
MW361.94 g/mol
LogP2.65
Rot. Bonds1

About 2-chloroethenylbenzene;methylsulfonylmethane;1,1,2,3,3-pentamethylguanidine

2-chloroethenylbenzene;methylsulfonylmethane;1,1,2,3,3-pentamethylguanidine (PubChem CID 174816760) has the molecular formula C16H28ClN3O2S and a molecular weight of 361.94 g/mol. Its IUPAC name is 2-chloroethenylbenzene;methylsulfonylmethane;1,1,2,3,3-pentamethylguanidine.

Molecular Properties

Compound Name2-chloroethenylbenzene;methylsulfonylmethane;1,1,2,3,3-pentamethylguanidine
PubChem CID174816760
Molecular FormulaC16H28ClN3O2S
Molecular Weight361.94 g/mol
Exact Mass361.16
IUPAC Name2-chloroethenylbenzene;methylsulfonylmethane;1,1,2,3,3-pentamethylguanidine
SMILESCN=C(N(C)C)N(C)C.CS(C)(=O)=O.ClC=Cc1ccccc1
InChIInChI=1S/C8H7Cl.C6H15N3.C2H6O2S/c9-7-6-8-4-2-1-3-5-8;1-7-6(8(2)3)9(4)5;1-5(2,3)4/h1-7H;1-5H3;1-2H3
InChIKeyBACKWSPLRAZLSG-UHFFFAOYSA-N
XLogP2.65
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.94
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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N-methyl-4-phenylbut-3-en-2-imine
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CID 158705865

Frequently Asked Questions

What is the IUPAC name of 2-chloroethenylbenzene;methylsulfonylmethane;1,1,2,3,3-pentamethylguanidine?
The IUPAC name of 2-chloroethenylbenzene;methylsulfonylmethane;1,1,2,3,3-pentamethylguanidine (CID 174816760) is 2-chloroethenylbenzene;methylsulfonylmethane;1,1,2,3,3-pentamethylguanidine.
What is the SMILES notation for 2-chloroethenylbenzene;methylsulfonylmethane;1,1,2,3,3-pentamethylguanidine?
The canonical SMILES for 2-chloroethenylbenzene;methylsulfonylmethane;1,1,2,3,3-pentamethylguanidine is CN=C(N(C)C)N(C)C.CS(C)(=O)=O.ClC=Cc1ccccc1.
What is the InChIKey of 2-chloroethenylbenzene;methylsulfonylmethane;1,1,2,3,3-pentamethylguanidine?
The InChIKey is BACKWSPLRAZLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl.C6H15N3.C2H6O2S/c9-7-6-8-4-2-1-3-5-8;1-7-6(8(2)3)9(4)5;1-5(2,3)4/h1-7H;1-5H3;1-2H3.
What are the key properties of 2-chloroethenylbenzene;methylsulfonylmethane;1,1,2,3,3-pentamethylguanidine?
2-chloroethenylbenzene;methylsulfonylmethane;1,1,2,3,3-pentamethylguanidine has a molecular weight of 361.94 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethenylbenzene;methylsulfonylmethane;1,1,2,3,3-pentamethylguanidine is sourced from PubChem (CID 174816760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).