S-butyl 6-bromohexanethioate

C10H19BrOS — CID 11346169

IUPACS-butyl 6-bromohexanethioate
SMILESCCCCSC(=O)CCCCCBr
InChIInChI=1S/C10H19BrOS/c1-2-3-9-13-10(12)7-5-4-6-8-11/h2-9H2,1H3
InChIKeyJYDXWKWVPYABNA-UHFFFAOYSA-N
MW267.23 g/mol
LogP4.00
Rot. Bonds8

About S-butyl 6-bromohexanethioate

S-butyl 6-bromohexanethioate (PubChem CID 11346169) has the molecular formula C10H19BrOS and a molecular weight of 267.23 g/mol. Its IUPAC name is S-butyl 6-bromohexanethioate.

Molecular Properties

Compound NameS-butyl 6-bromohexanethioate
PubChem CID11346169
Molecular FormulaC10H19BrOS
Molecular Weight267.23 g/mol
Exact Mass266.03
IUPAC NameS-butyl 6-bromohexanethioate
SMILESCCCCSC(=O)CCCCCBr
InChIInChI=1S/C10H19BrOS/c1-2-3-9-13-10(12)7-5-4-6-8-11/h2-9H2,1H3
InChIKeyJYDXWKWVPYABNA-UHFFFAOYSA-N
XLogP4.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 54.00
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': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-butyl nonanethioate
CID 10421399
S-[3-[ethoxy(dimethyl)silyl]propyl] octanethioate
CID 58534629
S-octyl undec-10-enethioate
CID 101446304
S-octadecyl butanethioate;trimethylstannane
CID 173446617
S-(4-trimethoxysilylbutyl) hexadecanethioate
CID 175847888
S-methyl 5-bromopentanethioate
CID 20636388
8-bromooctan-4-one
CID 15442624
CID 171486086
CID 171486086
S-(3-triethoxysilylpropyl) tetradecanethioate
CID 22026178
2-hexanoylsulfanylethyl(trimethyl)azanium
CID 11608230
S-(5-triethoxysilylpentyl) icosanethioate
CID 175847845
S-(4-triethoxysilylbutyl) tetradecanethioate
CID 175847842

Frequently Asked Questions

What is the IUPAC name of S-butyl 6-bromohexanethioate?
The IUPAC name of S-butyl 6-bromohexanethioate (CID 11346169) is S-butyl 6-bromohexanethioate.
What is the SMILES notation for S-butyl 6-bromohexanethioate?
The canonical SMILES for S-butyl 6-bromohexanethioate is CCCCSC(=O)CCCCCBr.
What is the InChIKey of S-butyl 6-bromohexanethioate?
The InChIKey is JYDXWKWVPYABNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrOS/c1-2-3-9-13-10(12)7-5-4-6-8-11/h2-9H2,1H3.
What are the key properties of S-butyl 6-bromohexanethioate?
S-butyl 6-bromohexanethioate has a molecular weight of 267.23 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-butyl 6-bromohexanethioate is sourced from PubChem (CID 11346169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).