methyl 1-[(4-methylsulfanylphenyl)methyl]cyclobutane-1-carboxylate

C14H18O2S — CID 116929728

IUPACmethyl 1-[(4-methylsulfanylphenyl)methyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(Cc2ccc(SC)cc2)CCC1
InChIInChI=1S/C14H18O2S/c1-16-13(15)14(8-3-9-14)10-11-4-6-12(17-2)7-5-11/h4-7H,3,8-10H2,1-2H3
InChIKeyNZQMRLSRPVBILG-UHFFFAOYSA-N
MW250.36 g/mol
LogP3.29
Rot. Bonds4

About methyl 1-[(4-methylsulfanylphenyl)methyl]cyclobutane-1-carboxylate

methyl 1-[(4-methylsulfanylphenyl)methyl]cyclobutane-1-carboxylate (PubChem CID 116929728) has the molecular formula C14H18O2S and a molecular weight of 250.36 g/mol. Its IUPAC name is methyl 1-[(4-methylsulfanylphenyl)methyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-methylsulfanylphenyl)methyl]cyclobutane-1-carboxylate
PubChem CID116929728
Molecular FormulaC14H18O2S
Molecular Weight250.36 g/mol
Exact Mass250.10
IUPAC Namemethyl 1-[(4-methylsulfanylphenyl)methyl]cyclobutane-1-carboxylate
SMILESCOC(=O)C1(Cc2ccc(SC)cc2)CCC1
InChIInChI=1S/C14H18O2S/c1-16-13(15)14(8-3-9-14)10-11-4-6-12(17-2)7-5-11/h4-7H,3,8-10H2,1-2H3
InChIKeyNZQMRLSRPVBILG-UHFFFAOYSA-N
XLogP3.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.36
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-[(4-bromophenyl)methyl]cyclobutane-1-carboxylate
CID 116929677
methyl 1-[(4-propylphenyl)methyl]cyclobutane-1-carboxylate
CID 116929692
methyl 1-[[(4-methylsulfanylphenyl)methylamino]methyl]cyclopropane-1-carboxylate
CID 115247572
methyl 1-[(4-butan-2-ylphenyl)methyl]cyclobutane-1-carboxylate
CID 116929693
methyl 1-[(4-methylsulfanylanilino)methyl]cyclopropane-1-carboxylate
CID 115247440
1-(hydroxymethyl)-N-[(4-methylsulfanylphenyl)methyl]cyclobutane-1-carboxamide
CID 115184071
methyl 1-[(3-ethyl-4-methoxyphenyl)methyl]cyclobutane-1-carboxylate
CID 116929708
methyl 4-[(4-chlorophenyl)methyl]piperidine-4-carboxylate
CID 71158967
1-(hydroxymethyl)-N-(4-methylsulfanylphenyl)cyclobutane-1-carboxamide
CID 115183938
methyl 1-[(1-methyl-2,3-dihydroindol-5-yl)methyl]cyclobutane-1-carboxylate
CID 116997109
methyl 1-(4-methylsulfanylbenzoyl)cyclopropane-1-carboxylate
CID 116922165
methyl 3-[(4-methylsulfanylanilino)methyl]oxetane-3-carboxylate
CID 115248600

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-methylsulfanylphenyl)methyl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[(4-methylsulfanylphenyl)methyl]cyclobutane-1-carboxylate (CID 116929728) is methyl 1-[(4-methylsulfanylphenyl)methyl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[(4-methylsulfanylphenyl)methyl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[(4-methylsulfanylphenyl)methyl]cyclobutane-1-carboxylate is COC(=O)C1(Cc2ccc(SC)cc2)CCC1.
What is the InChIKey of methyl 1-[(4-methylsulfanylphenyl)methyl]cyclobutane-1-carboxylate?
The InChIKey is NZQMRLSRPVBILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2S/c1-16-13(15)14(8-3-9-14)10-11-4-6-12(17-2)7-5-11/h4-7H,3,8-10H2,1-2H3.
What are the key properties of methyl 1-[(4-methylsulfanylphenyl)methyl]cyclobutane-1-carboxylate?
methyl 1-[(4-methylsulfanylphenyl)methyl]cyclobutane-1-carboxylate has a molecular weight of 250.36 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-methylsulfanylphenyl)methyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 116929728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).