methyl 3-(2-cyclopentyl-1,3-dithiol-2-yl)benzoate

C16H18O2S2 — CID 171776548

IUPACmethyl 3-(2-cyclopentyl-1,3-dithiol-2-yl)benzoate
SMILESCOC(=O)c1cccc(C2(C3CCCC3)SC=CS2)c1
InChIInChI=1S/C16H18O2S2/c1-18-15(17)12-5-4-8-14(11-12)16(19-9-10-20-16)13-6-2-3-7-13/h4-5,8-11,13H,2-3,6-7H2,1H3
InChIKeyXGPBXFSSFQKRFV-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.77
Rot. Bonds3

About methyl 3-(2-cyclopentyl-1,3-dithiol-2-yl)benzoate

methyl 3-(2-cyclopentyl-1,3-dithiol-2-yl)benzoate (PubChem CID 171776548) has the molecular formula C16H18O2S2 and a molecular weight of 306.45 g/mol. Its IUPAC name is methyl 3-(2-cyclopentyl-1,3-dithiol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-cyclopentyl-1,3-dithiol-2-yl)benzoate
PubChem CID171776548
Molecular FormulaC16H18O2S2
Molecular Weight306.45 g/mol
Exact Mass306.07
IUPAC Namemethyl 3-(2-cyclopentyl-1,3-dithiol-2-yl)benzoate
SMILESCOC(=O)c1cccc(C2(C3CCCC3)SC=CS2)c1
InChIInChI=1S/C16H18O2S2/c1-18-15(17)12-5-4-8-14(11-12)16(19-9-10-20-16)13-6-2-3-7-13/h4-5,8-11,13H,2-3,6-7H2,1H3
InChIKeyXGPBXFSSFQKRFV-UHFFFAOYSA-N
XLogP4.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-cyclopentyl-1,3-dithiol-2-yl)benzoate?
The IUPAC name of methyl 3-(2-cyclopentyl-1,3-dithiol-2-yl)benzoate (CID 171776548) is methyl 3-(2-cyclopentyl-1,3-dithiol-2-yl)benzoate.
What is the SMILES notation for methyl 3-(2-cyclopentyl-1,3-dithiol-2-yl)benzoate?
The canonical SMILES for methyl 3-(2-cyclopentyl-1,3-dithiol-2-yl)benzoate is COC(=O)c1cccc(C2(C3CCCC3)SC=CS2)c1.
What is the InChIKey of methyl 3-(2-cyclopentyl-1,3-dithiol-2-yl)benzoate?
The InChIKey is XGPBXFSSFQKRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2S2/c1-18-15(17)12-5-4-8-14(11-12)16(19-9-10-20-16)13-6-2-3-7-13/h4-5,8-11,13H,2-3,6-7H2,1H3.
What are the key properties of methyl 3-(2-cyclopentyl-1,3-dithiol-2-yl)benzoate?
methyl 3-(2-cyclopentyl-1,3-dithiol-2-yl)benzoate has a molecular weight of 306.45 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-cyclopentyl-1,3-dithiol-2-yl)benzoate is sourced from PubChem (CID 171776548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).