methyl 1-(5-bromothiophen-2-yl)sulfanylcyclobutane-1-carboxylate

C10H11BrO2S2 — CID 117035075

IUPACmethyl 1-(5-bromothiophen-2-yl)sulfanylcyclobutane-1-carboxylate
SMILESCOC(=O)C1(Sc2ccc(Br)s2)CCC1
InChIInChI=1S/C10H11BrO2S2/c1-13-9(12)10(5-2-6-10)15-8-4-3-7(11)14-8/h3-4H,2,5-6H2,1H3
InChIKeyNZBNSCXIBXBXAO-UHFFFAOYSA-N
MW307.23 g/mol
LogP3.70
Rot. Bonds3

About methyl 1-(5-bromothiophen-2-yl)sulfanylcyclobutane-1-carboxylate

methyl 1-(5-bromothiophen-2-yl)sulfanylcyclobutane-1-carboxylate (PubChem CID 117035075) has the molecular formula C10H11BrO2S2 and a molecular weight of 307.23 g/mol. Its IUPAC name is methyl 1-(5-bromothiophen-2-yl)sulfanylcyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-bromothiophen-2-yl)sulfanylcyclobutane-1-carboxylate
PubChem CID117035075
Molecular FormulaC10H11BrO2S2
Molecular Weight307.23 g/mol
Exact Mass305.94
IUPAC Namemethyl 1-(5-bromothiophen-2-yl)sulfanylcyclobutane-1-carboxylate
SMILESCOC(=O)C1(Sc2ccc(Br)s2)CCC1
InChIInChI=1S/C10H11BrO2S2/c1-13-9(12)10(5-2-6-10)15-8-4-3-7(11)14-8/h3-4H,2,5-6H2,1H3
InChIKeyNZBNSCXIBXBXAO-UHFFFAOYSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-bromothiophen-2-yl)sulfanylcyclobutane-1-carboxylate?
The IUPAC name of methyl 1-(5-bromothiophen-2-yl)sulfanylcyclobutane-1-carboxylate (CID 117035075) is methyl 1-(5-bromothiophen-2-yl)sulfanylcyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-(5-bromothiophen-2-yl)sulfanylcyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-(5-bromothiophen-2-yl)sulfanylcyclobutane-1-carboxylate is COC(=O)C1(Sc2ccc(Br)s2)CCC1.
What is the InChIKey of methyl 1-(5-bromothiophen-2-yl)sulfanylcyclobutane-1-carboxylate?
The InChIKey is NZBNSCXIBXBXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2S2/c1-13-9(12)10(5-2-6-10)15-8-4-3-7(11)14-8/h3-4H,2,5-6H2,1H3.
What are the key properties of methyl 1-(5-bromothiophen-2-yl)sulfanylcyclobutane-1-carboxylate?
methyl 1-(5-bromothiophen-2-yl)sulfanylcyclobutane-1-carboxylate has a molecular weight of 307.23 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-bromothiophen-2-yl)sulfanylcyclobutane-1-carboxylate is sourced from PubChem (CID 117035075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).