2-[(4-chlorophenyl)methyl]-1,3-dithiolane

C10H11ClS2 — CID 100963578

IUPAC2-[(4-chlorophenyl)methyl]-1,3-dithiolane
SMILESClc1ccc(CC2SCCS2)cc1
InChIInChI=1S/C10H11ClS2/c11-9-3-1-8(2-4-9)7-10-12-5-6-13-10/h1-4,10H,5-7H2
InChIKeyRUYMFEIFZMGOJE-UHFFFAOYSA-N
MW230.78 g/mol
LogP3.69
Rot. Bonds2

About 2-[(4-chlorophenyl)methyl]-1,3-dithiolane

2-[(4-chlorophenyl)methyl]-1,3-dithiolane (PubChem CID 100963578) has the molecular formula C10H11ClS2 and a molecular weight of 230.78 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1,3-dithiolane.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-1,3-dithiolane
PubChem CID100963578
Molecular FormulaC10H11ClS2
Molecular Weight230.78 g/mol
Exact Mass230.00
IUPAC Name2-[(4-chlorophenyl)methyl]-1,3-dithiolane
SMILESClc1ccc(CC2SCCS2)cc1
InChIInChI=1S/C10H11ClS2/c11-9-3-1-8(2-4-9)7-10-12-5-6-13-10/h1-4,10H,5-7H2
InChIKeyRUYMFEIFZMGOJE-UHFFFAOYSA-N
XLogP3.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.78
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-1,3-dithiolane?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-1,3-dithiolane (CID 100963578) is 2-[(4-chlorophenyl)methyl]-1,3-dithiolane.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1,3-dithiolane?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1,3-dithiolane is Clc1ccc(CC2SCCS2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1,3-dithiolane?
The InChIKey is RUYMFEIFZMGOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClS2/c11-9-3-1-8(2-4-9)7-10-12-5-6-13-10/h1-4,10H,5-7H2.
What are the key properties of 2-[(4-chlorophenyl)methyl]-1,3-dithiolane?
2-[(4-chlorophenyl)methyl]-1,3-dithiolane has a molecular weight of 230.78 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-1,3-dithiolane is sourced from PubChem (CID 100963578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).