2-bromo-3-(3-bromopropylsulfanyl)propane-1-thiol

C6H12Br2S2 — CID 91056746

IUPAC2-bromo-3-(3-bromopropylsulfanyl)propane-1-thiol
SMILESSCC(Br)CSCCCBr
InChIInChI=1S/C6H12Br2S2/c7-2-1-3-10-5-6(8)4-9/h6,9H,1-5H2
InChIKeyMSBZAKYCNZABDL-UHFFFAOYSA-N
MW308.10 g/mol
LogP3.20
Rot. Bonds6

About 2-bromo-3-(3-bromopropylsulfanyl)propane-1-thiol

2-bromo-3-(3-bromopropylsulfanyl)propane-1-thiol (PubChem CID 91056746) has the molecular formula C6H12Br2S2 and a molecular weight of 308.10 g/mol. Its IUPAC name is 2-bromo-3-(3-bromopropylsulfanyl)propane-1-thiol.

Molecular Properties

Compound Name2-bromo-3-(3-bromopropylsulfanyl)propane-1-thiol
PubChem CID91056746
Molecular FormulaC6H12Br2S2
Molecular Weight308.10 g/mol
Exact Mass305.87
IUPAC Name2-bromo-3-(3-bromopropylsulfanyl)propane-1-thiol
SMILESSCC(Br)CSCCCBr
InChIInChI=1S/C6H12Br2S2/c7-2-1-3-10-5-6(8)4-9/h6,9H,1-5H2
InChIKeyMSBZAKYCNZABDL-UHFFFAOYSA-N
XLogP3.20
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.10
LogP ≤ 53.20
H-Bond Donors ≤ 51
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': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(3-bromopropylsulfanyl)propane-1-thiol?
The IUPAC name of 2-bromo-3-(3-bromopropylsulfanyl)propane-1-thiol (CID 91056746) is 2-bromo-3-(3-bromopropylsulfanyl)propane-1-thiol.
What is the SMILES notation for 2-bromo-3-(3-bromopropylsulfanyl)propane-1-thiol?
The canonical SMILES for 2-bromo-3-(3-bromopropylsulfanyl)propane-1-thiol is SCC(Br)CSCCCBr.
What is the InChIKey of 2-bromo-3-(3-bromopropylsulfanyl)propane-1-thiol?
The InChIKey is MSBZAKYCNZABDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12Br2S2/c7-2-1-3-10-5-6(8)4-9/h6,9H,1-5H2.
What are the key properties of 2-bromo-3-(3-bromopropylsulfanyl)propane-1-thiol?
2-bromo-3-(3-bromopropylsulfanyl)propane-1-thiol has a molecular weight of 308.10 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(3-bromopropylsulfanyl)propane-1-thiol is sourced from PubChem (CID 91056746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).