1-(3-bromopropylsulfanyl)-3-methylsulfanylpropane

C7H15BrS2 — CID 126999987

IUPAC1-(3-bromopropylsulfanyl)-3-methylsulfanylpropane
SMILESCSCCCSCCCBr
InChIInChI=1S/C7H15BrS2/c1-9-5-3-7-10-6-2-4-8/h2-7H2,1H3
InChIKeyDSWDUYUHPTUPRH-UHFFFAOYSA-N
MW243.23 g/mol
LogP3.26
Rot. Bonds7

About 1-(3-bromopropylsulfanyl)-3-methylsulfanylpropane

1-(3-bromopropylsulfanyl)-3-methylsulfanylpropane (PubChem CID 126999987) has the molecular formula C7H15BrS2 and a molecular weight of 243.23 g/mol. Its IUPAC name is 1-(3-bromopropylsulfanyl)-3-methylsulfanylpropane.

Molecular Properties

Compound Name1-(3-bromopropylsulfanyl)-3-methylsulfanylpropane
PubChem CID126999987
Molecular FormulaC7H15BrS2
Molecular Weight243.23 g/mol
Exact Mass241.98
IUPAC Name1-(3-bromopropylsulfanyl)-3-methylsulfanylpropane
SMILESCSCCCSCCCBr
InChIInChI=1S/C7H15BrS2/c1-9-5-3-7-10-6-2-4-8/h2-7H2,1H3
InChIKeyDSWDUYUHPTUPRH-UHFFFAOYSA-N
XLogP3.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 53.26
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'}

Analyze 1-(3-bromopropylsulfanyl)-3-methylsulfanylpropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Bromo-3-(methylsulfanyl)propane
CID 11446563
1-Bromo-3-(tert-butylsulfanyl)propane
CID 15323068
2-(2-Bromoethyl)-1,3-dithiolane
CID 12080995
1-Bromo-3-(ethylsulfanyl)propane
CID 13124164
1-Bromo-5-(methylsulfanyl)pentane
CID 13839965
1-Bromo-5-(ethylsulfanyl)pentane
CID 13839966
1-Bromo-4-(methylsulfanyl)butane
CID 14372576
1-Bromo-3-(propylthio)propane
CID 15158815
1-Bromo-4-(tert-butylsulfanyl)butane
CID 43445845
1-Bromo-4-(ethylsulfanyl)butane
CID 43445853
2-Bromoethyl butyl sulfide
CID 3031833
2-((2-Bromoethyl)sulfanyl)propane
CID 21527191

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropylsulfanyl)-3-methylsulfanylpropane?
The IUPAC name of 1-(3-bromopropylsulfanyl)-3-methylsulfanylpropane (CID 126999987) is 1-(3-bromopropylsulfanyl)-3-methylsulfanylpropane.
What is the SMILES notation for 1-(3-bromopropylsulfanyl)-3-methylsulfanylpropane?
The canonical SMILES for 1-(3-bromopropylsulfanyl)-3-methylsulfanylpropane is CSCCCSCCCBr.
What is the InChIKey of 1-(3-bromopropylsulfanyl)-3-methylsulfanylpropane?
The InChIKey is DSWDUYUHPTUPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15BrS2/c1-9-5-3-7-10-6-2-4-8/h2-7H2,1H3.
What are the key properties of 1-(3-bromopropylsulfanyl)-3-methylsulfanylpropane?
1-(3-bromopropylsulfanyl)-3-methylsulfanylpropane has a molecular weight of 243.23 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropylsulfanyl)-3-methylsulfanylpropane is sourced from PubChem (CID 126999987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).