methyl 1-(3-chloro-4-propan-2-ylsulfanylphenyl)cyclopropane-1-carboxylate

C14H17ClO2S — CID 105426605

IUPACmethyl 1-(3-chloro-4-propan-2-ylsulfanylphenyl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(SC(C)C)c(Cl)c2)CC1
InChIInChI=1S/C14H17ClO2S/c1-9(2)18-12-5-4-10(8-11(12)15)14(6-7-14)13(16)17-3/h4-5,8-9H,6-7H2,1-3H3
InChIKeyBTAUVZQDXXJFFC-UHFFFAOYSA-N
MW284.81 g/mol
LogP4.05
Rot. Bonds4

About methyl 1-(3-chloro-4-propan-2-ylsulfanylphenyl)cyclopropane-1-carboxylate

methyl 1-(3-chloro-4-propan-2-ylsulfanylphenyl)cyclopropane-1-carboxylate (PubChem CID 105426605) has the molecular formula C14H17ClO2S and a molecular weight of 284.81 g/mol. Its IUPAC name is methyl 1-(3-chloro-4-propan-2-ylsulfanylphenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-chloro-4-propan-2-ylsulfanylphenyl)cyclopropane-1-carboxylate
PubChem CID105426605
Molecular FormulaC14H17ClO2S
Molecular Weight284.81 g/mol
Exact Mass284.06
IUPAC Namemethyl 1-(3-chloro-4-propan-2-ylsulfanylphenyl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(SC(C)C)c(Cl)c2)CC1
InChIInChI=1S/C14H17ClO2S/c1-9(2)18-12-5-4-10(8-11(12)15)14(6-7-14)13(16)17-3/h4-5,8-9H,6-7H2,1-3H3
InChIKeyBTAUVZQDXXJFFC-UHFFFAOYSA-N
XLogP4.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-chloro-4-propan-2-ylsulfanylphenyl)cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-(3-chloro-4-propan-2-ylsulfanylphenyl)cyclopropane-1-carboxylate (CID 105426605) is methyl 1-(3-chloro-4-propan-2-ylsulfanylphenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-(3-chloro-4-propan-2-ylsulfanylphenyl)cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-(3-chloro-4-propan-2-ylsulfanylphenyl)cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(SC(C)C)c(Cl)c2)CC1.
What is the InChIKey of methyl 1-(3-chloro-4-propan-2-ylsulfanylphenyl)cyclopropane-1-carboxylate?
The InChIKey is BTAUVZQDXXJFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO2S/c1-9(2)18-12-5-4-10(8-11(12)15)14(6-7-14)13(16)17-3/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of methyl 1-(3-chloro-4-propan-2-ylsulfanylphenyl)cyclopropane-1-carboxylate?
methyl 1-(3-chloro-4-propan-2-ylsulfanylphenyl)cyclopropane-1-carboxylate has a molecular weight of 284.81 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-chloro-4-propan-2-ylsulfanylphenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 105426605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).