4-(4-bromothiophen-2-yl)butane-1-thiol

C8H11BrS2 — CID 82297712

IUPAC4-(4-bromothiophen-2-yl)butane-1-thiol
SMILESSCCCCc1cc(Br)cs1
InChIInChI=1S/C8H11BrS2/c9-7-5-8(11-6-7)3-1-2-4-10/h5-6,10H,1-4H2
InChIKeyIYYVWFBPCRCXMQ-UHFFFAOYSA-N
MW251.21 g/mol
LogP3.76
Rot. Bonds4

About 4-(4-bromothiophen-2-yl)butane-1-thiol

4-(4-bromothiophen-2-yl)butane-1-thiol (PubChem CID 82297712) has the molecular formula C8H11BrS2 and a molecular weight of 251.21 g/mol. Its IUPAC name is 4-(4-bromothiophen-2-yl)butane-1-thiol.

Molecular Properties

Compound Name4-(4-bromothiophen-2-yl)butane-1-thiol
PubChem CID82297712
Molecular FormulaC8H11BrS2
Molecular Weight251.21 g/mol
Exact Mass249.95
IUPAC Name4-(4-bromothiophen-2-yl)butane-1-thiol
SMILESSCCCCc1cc(Br)cs1
InChIInChI=1S/C8H11BrS2/c9-7-5-8(11-6-7)3-1-2-4-10/h5-6,10H,1-4H2
InChIKeyIYYVWFBPCRCXMQ-UHFFFAOYSA-N
XLogP3.76
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromothiophen-2-yl)butane-1-thiol?
The IUPAC name of 4-(4-bromothiophen-2-yl)butane-1-thiol (CID 82297712) is 4-(4-bromothiophen-2-yl)butane-1-thiol.
What is the SMILES notation for 4-(4-bromothiophen-2-yl)butane-1-thiol?
The canonical SMILES for 4-(4-bromothiophen-2-yl)butane-1-thiol is SCCCCc1cc(Br)cs1.
What is the InChIKey of 4-(4-bromothiophen-2-yl)butane-1-thiol?
The InChIKey is IYYVWFBPCRCXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrS2/c9-7-5-8(11-6-7)3-1-2-4-10/h5-6,10H,1-4H2.
What are the key properties of 4-(4-bromothiophen-2-yl)butane-1-thiol?
4-(4-bromothiophen-2-yl)butane-1-thiol has a molecular weight of 251.21 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromothiophen-2-yl)butane-1-thiol is sourced from PubChem (CID 82297712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).