methyl 1-(4-bromophenyl)sulfanylcyclobutane-1-carboxylate

C12H13BrO2S — CID 117035058

IUPACmethyl 1-(4-bromophenyl)sulfanylcyclobutane-1-carboxylate
SMILESCOC(=O)C1(Sc2ccc(Br)cc2)CCC1
InChIInChI=1S/C12H13BrO2S/c1-15-11(14)12(7-2-8-12)16-10-5-3-9(13)4-6-10/h3-6H,2,7-8H2,1H3
InChIKeyYEAREVCRTBRSSK-UHFFFAOYSA-N
MW301.20 g/mol
LogP3.64
Rot. Bonds3

About methyl 1-(4-bromophenyl)sulfanylcyclobutane-1-carboxylate

methyl 1-(4-bromophenyl)sulfanylcyclobutane-1-carboxylate (PubChem CID 117035058) has the molecular formula C12H13BrO2S and a molecular weight of 301.20 g/mol. Its IUPAC name is methyl 1-(4-bromophenyl)sulfanylcyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-bromophenyl)sulfanylcyclobutane-1-carboxylate
PubChem CID117035058
Molecular FormulaC12H13BrO2S
Molecular Weight301.20 g/mol
Exact Mass299.98
IUPAC Namemethyl 1-(4-bromophenyl)sulfanylcyclobutane-1-carboxylate
SMILESCOC(=O)C1(Sc2ccc(Br)cc2)CCC1
InChIInChI=1S/C12H13BrO2S/c1-15-11(14)12(7-2-8-12)16-10-5-3-9(13)4-6-10/h3-6H,2,7-8H2,1H3
InChIKeyYEAREVCRTBRSSK-UHFFFAOYSA-N
XLogP3.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-bromophenyl)sulfanylcyclobutane-1-carboxylate?
The IUPAC name of methyl 1-(4-bromophenyl)sulfanylcyclobutane-1-carboxylate (CID 117035058) is methyl 1-(4-bromophenyl)sulfanylcyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-(4-bromophenyl)sulfanylcyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-(4-bromophenyl)sulfanylcyclobutane-1-carboxylate is COC(=O)C1(Sc2ccc(Br)cc2)CCC1.
What is the InChIKey of methyl 1-(4-bromophenyl)sulfanylcyclobutane-1-carboxylate?
The InChIKey is YEAREVCRTBRSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO2S/c1-15-11(14)12(7-2-8-12)16-10-5-3-9(13)4-6-10/h3-6H,2,7-8H2,1H3.
What are the key properties of methyl 1-(4-bromophenyl)sulfanylcyclobutane-1-carboxylate?
methyl 1-(4-bromophenyl)sulfanylcyclobutane-1-carboxylate has a molecular weight of 301.20 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-bromophenyl)sulfanylcyclobutane-1-carboxylate is sourced from PubChem (CID 117035058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).