O-ethyl 2-benzyl-6-chlorohexanethioate

C15H21ClOS — CID 139621512

IUPACO-ethyl 2-benzyl-6-chlorohexanethioate
SMILESCCOC(=S)C(CCCCCl)Cc1ccccc1
InChIInChI=1S/C15H21ClOS/c1-2-17-15(18)14(10-6-7-11-16)12-13-8-4-3-5-9-13/h3-5,8-9,14H,2,6-7,10-12H2,1H3
InChIKeyXISXHGUANASPDP-UHFFFAOYSA-N
MW284.85 g/mol
LogP4.62
Rot. Bonds8

About O-ethyl 2-benzyl-6-chlorohexanethioate

O-ethyl 2-benzyl-6-chlorohexanethioate (PubChem CID 139621512) has the molecular formula C15H21ClOS and a molecular weight of 284.85 g/mol. Its IUPAC name is O-ethyl 2-benzyl-6-chlorohexanethioate.

Molecular Properties

Compound NameO-ethyl 2-benzyl-6-chlorohexanethioate
PubChem CID139621512
Molecular FormulaC15H21ClOS
Molecular Weight284.85 g/mol
Exact Mass284.10
IUPAC NameO-ethyl 2-benzyl-6-chlorohexanethioate
SMILESCCOC(=S)C(CCCCCl)Cc1ccccc1
InChIInChI=1S/C15H21ClOS/c1-2-17-15(18)14(10-6-7-11-16)12-13-8-4-3-5-9-13/h3-5,8-9,14H,2,6-7,10-12H2,1H3
InChIKeyXISXHGUANASPDP-UHFFFAOYSA-N
XLogP4.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.85
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-ethyl 2-benzyl-6-chlorohexanethioate?
The IUPAC name of O-ethyl 2-benzyl-6-chlorohexanethioate (CID 139621512) is O-ethyl 2-benzyl-6-chlorohexanethioate.
What is the SMILES notation for O-ethyl 2-benzyl-6-chlorohexanethioate?
The canonical SMILES for O-ethyl 2-benzyl-6-chlorohexanethioate is CCOC(=S)C(CCCCCl)Cc1ccccc1.
What is the InChIKey of O-ethyl 2-benzyl-6-chlorohexanethioate?
The InChIKey is XISXHGUANASPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClOS/c1-2-17-15(18)14(10-6-7-11-16)12-13-8-4-3-5-9-13/h3-5,8-9,14H,2,6-7,10-12H2,1H3.
What are the key properties of O-ethyl 2-benzyl-6-chlorohexanethioate?
O-ethyl 2-benzyl-6-chlorohexanethioate has a molecular weight of 284.85 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl 2-benzyl-6-chlorohexanethioate is sourced from PubChem (CID 139621512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).