12-(chloromethyl)-1,4,7,11,14-pentathiacycloheptadecane

C13H25ClS5 — CID 23434730

IUPAC12-(chloromethyl)-1,4,7,11,14-pentathiacycloheptadecane
SMILESClCC1CSCCCSCCSCCSCCCS1
InChIInChI=1S/C13H25ClS5/c14-11-13-12-18-5-1-3-15-7-9-17-10-8-16-4-2-6-19-13/h13H,1-12H2
InChIKeyJTPGVECTRKENAZ-UHFFFAOYSA-N
MW377.13 g/mol
LogP5.05
Rot. Bonds1

About 12-(chloromethyl)-1,4,7,11,14-pentathiacycloheptadecane

12-(chloromethyl)-1,4,7,11,14-pentathiacycloheptadecane (PubChem CID 23434730) has the molecular formula C13H25ClS5 and a molecular weight of 377.13 g/mol. Its IUPAC name is 12-(chloromethyl)-1,4,7,11,14-pentathiacycloheptadecane.

Molecular Properties

Compound Name12-(chloromethyl)-1,4,7,11,14-pentathiacycloheptadecane
PubChem CID23434730
Molecular FormulaC13H25ClS5
Molecular Weight377.13 g/mol
Exact Mass376.02
IUPAC Name12-(chloromethyl)-1,4,7,11,14-pentathiacycloheptadecane
SMILESClCC1CSCCCSCCSCCSCCCS1
InChIInChI=1S/C13H25ClS5/c14-11-13-12-18-5-1-3-15-7-9-17-10-8-16-4-2-6-19-13/h13H,1-12H2
InChIKeyJTPGVECTRKENAZ-UHFFFAOYSA-N
XLogP5.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.13
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 12-(chloromethyl)-1,4,7,11,14-pentathiacycloheptadecane?
The IUPAC name of 12-(chloromethyl)-1,4,7,11,14-pentathiacycloheptadecane (CID 23434730) is 12-(chloromethyl)-1,4,7,11,14-pentathiacycloheptadecane.
What is the SMILES notation for 12-(chloromethyl)-1,4,7,11,14-pentathiacycloheptadecane?
The canonical SMILES for 12-(chloromethyl)-1,4,7,11,14-pentathiacycloheptadecane is ClCC1CSCCCSCCSCCSCCCS1.
What is the InChIKey of 12-(chloromethyl)-1,4,7,11,14-pentathiacycloheptadecane?
The InChIKey is JTPGVECTRKENAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25ClS5/c14-11-13-12-18-5-1-3-15-7-9-17-10-8-16-4-2-6-19-13/h13H,1-12H2.
What are the key properties of 12-(chloromethyl)-1,4,7,11,14-pentathiacycloheptadecane?
12-(chloromethyl)-1,4,7,11,14-pentathiacycloheptadecane has a molecular weight of 377.13 g/mol, XLogP of 5.05, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(chloromethyl)-1,4,7,11,14-pentathiacycloheptadecane is sourced from PubChem (CID 23434730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).