1-bromo-2-(3-methylbutylsulfanylmethyl)butane

C10H21BrS — CID 107746956

IUPAC1-bromo-2-(3-methylbutylsulfanylmethyl)butane
SMILESCCC(CBr)CSCCC(C)C
InChIInChI=1S/C10H21BrS/c1-4-10(7-11)8-12-6-5-9(2)3/h9-10H,4-8H2,1-3H3
InChIKeyKXIIWLFSKBFPFS-UHFFFAOYSA-N
MW253.25 g/mol
LogP4.19
Rot. Bonds7

About 1-bromo-2-(3-methylbutylsulfanylmethyl)butane

1-bromo-2-(3-methylbutylsulfanylmethyl)butane (PubChem CID 107746956) has the molecular formula C10H21BrS and a molecular weight of 253.25 g/mol. Its IUPAC name is 1-bromo-2-(3-methylbutylsulfanylmethyl)butane.

Molecular Properties

Compound Name1-bromo-2-(3-methylbutylsulfanylmethyl)butane
PubChem CID107746956
Molecular FormulaC10H21BrS
Molecular Weight253.25 g/mol
Exact Mass252.05
IUPAC Name1-bromo-2-(3-methylbutylsulfanylmethyl)butane
SMILESCCC(CBr)CSCCC(C)C
InChIInChI=1S/C10H21BrS/c1-4-10(7-11)8-12-6-5-9(2)3/h9-10H,4-8H2,1-3H3
InChIKeyKXIIWLFSKBFPFS-UHFFFAOYSA-N
XLogP4.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(3-methylbutylsulfanylmethyl)butane?
The IUPAC name of 1-bromo-2-(3-methylbutylsulfanylmethyl)butane (CID 107746956) is 1-bromo-2-(3-methylbutylsulfanylmethyl)butane.
What is the SMILES notation for 1-bromo-2-(3-methylbutylsulfanylmethyl)butane?
The canonical SMILES for 1-bromo-2-(3-methylbutylsulfanylmethyl)butane is CCC(CBr)CSCCC(C)C.
What is the InChIKey of 1-bromo-2-(3-methylbutylsulfanylmethyl)butane?
The InChIKey is KXIIWLFSKBFPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21BrS/c1-4-10(7-11)8-12-6-5-9(2)3/h9-10H,4-8H2,1-3H3.
What are the key properties of 1-bromo-2-(3-methylbutylsulfanylmethyl)butane?
1-bromo-2-(3-methylbutylsulfanylmethyl)butane has a molecular weight of 253.25 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(3-methylbutylsulfanylmethyl)butane is sourced from PubChem (CID 107746956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).