S-methyl 5-bromopentanethioate

C6H11BrOS — CID 20636388

IUPACS-methyl 5-bromopentanethioate
SMILESCSC(=O)CCCCBr
InChIInChI=1S/C6H11BrOS/c1-9-6(8)4-2-3-5-7/h2-5H2,1H3
InChIKeyBPSSFCQRWSLOKS-UHFFFAOYSA-N
MW211.12 g/mol
LogP2.44
Rot. Bonds4

About S-methyl 5-bromopentanethioate

S-methyl 5-bromopentanethioate (PubChem CID 20636388) has the molecular formula C6H11BrOS and a molecular weight of 211.12 g/mol. Its IUPAC name is S-methyl 5-bromopentanethioate.

Molecular Properties

Compound NameS-methyl 5-bromopentanethioate
PubChem CID20636388
Molecular FormulaC6H11BrOS
Molecular Weight211.12 g/mol
Exact Mass209.97
IUPAC NameS-methyl 5-bromopentanethioate
SMILESCSC(=O)CCCCBr
InChIInChI=1S/C6H11BrOS/c1-9-6(8)4-2-3-5-7/h2-5H2,1H3
InChIKeyBPSSFCQRWSLOKS-UHFFFAOYSA-N
XLogP2.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.12
LogP ≤ 52.44
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-methyl heptanethioate
CID 539067
S-butyl 6-bromohexanethioate
CID 11346169
8-bromooctan-4-one
CID 15442624
methyl 20-bromoicosanoate
CID 155895697
5-bromo-N-methylpentanamide
CID 19971018
5-bromo-N,N-diethylpentanamide
CID 11459002
5-bromo-N-(4-methylsulfanylphenyl)pentanamide
CID 107907215
5-bromo-N-(2-methyl-3-methylsulfanylpropyl)pentanamide
CID 107910118
9-bromo-2-methylnonan-4-one
CID 173106418
5-bromo-N-(3-methylsulfanylbutyl)pentanamide
CID 107910619
2-(7-bromoheptanoyloxy)ethyl 7-bromoheptanoate
CID 176764920
20-bromo-N-hydroxyicosanamide
CID 87683991

Frequently Asked Questions

What is the IUPAC name of S-methyl 5-bromopentanethioate?
The IUPAC name of S-methyl 5-bromopentanethioate (CID 20636388) is S-methyl 5-bromopentanethioate.
What is the SMILES notation for S-methyl 5-bromopentanethioate?
The canonical SMILES for S-methyl 5-bromopentanethioate is CSC(=O)CCCCBr.
What is the InChIKey of S-methyl 5-bromopentanethioate?
The InChIKey is BPSSFCQRWSLOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BrOS/c1-9-6(8)4-2-3-5-7/h2-5H2,1H3.
What are the key properties of S-methyl 5-bromopentanethioate?
S-methyl 5-bromopentanethioate has a molecular weight of 211.12 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 5-bromopentanethioate is sourced from PubChem (CID 20636388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).