tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclohex-2-en-1-yl]acetate

C20H27ClO3S — CID 73159365

IUPACtert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclohex-2-en-1-yl]acetate
SMILESCc1ccc(S(=O)C(Cl)C2(CC(=O)OC(C)(C)C)C=CCCC2)cc1
InChIInChI=1S/C20H27ClO3S/c1-15-8-10-16(11-9-15)25(23)18(21)20(12-6-5-7-13-20)14-17(22)24-19(2,3)4/h6,8-12,18H,5,7,13-14H2,1-4H3
InChIKeyUZMBYHZOXXSKFG-UHFFFAOYSA-N
MW382.95 g/mol
LogP5.13
Rot. Bonds5

About tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclohex-2-en-1-yl]acetate

tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclohex-2-en-1-yl]acetate (PubChem CID 73159365) has the molecular formula C20H27ClO3S and a molecular weight of 382.95 g/mol. Its IUPAC name is tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclohex-2-en-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclohex-2-en-1-yl]acetate
PubChem CID73159365
Molecular FormulaC20H27ClO3S
Molecular Weight382.95 g/mol
Exact Mass382.14
IUPAC Nametert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclohex-2-en-1-yl]acetate
SMILESCc1ccc(S(=O)C(Cl)C2(CC(=O)OC(C)(C)C)C=CCCC2)cc1
InChIInChI=1S/C20H27ClO3S/c1-15-8-10-16(11-9-15)25(23)18(21)20(12-6-5-7-13-20)14-17(22)24-19(2,3)4/h6,8-12,18H,5,7,13-14H2,1-4H3
InChIKeyUZMBYHZOXXSKFG-UHFFFAOYSA-N
XLogP5.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.95
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclohex-2-en-1-yl]acetate?
The IUPAC name of tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclohex-2-en-1-yl]acetate (CID 73159365) is tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclohex-2-en-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclohex-2-en-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclohex-2-en-1-yl]acetate is Cc1ccc(S(=O)C(Cl)C2(CC(=O)OC(C)(C)C)C=CCCC2)cc1.
What is the InChIKey of tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclohex-2-en-1-yl]acetate?
The InChIKey is UZMBYHZOXXSKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClO3S/c1-15-8-10-16(11-9-15)25(23)18(21)20(12-6-5-7-13-20)14-17(22)24-19(2,3)4/h6,8-12,18H,5,7,13-14H2,1-4H3.
What are the key properties of tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclohex-2-en-1-yl]acetate?
tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclohex-2-en-1-yl]acetate has a molecular weight of 382.95 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclohex-2-en-1-yl]acetate is sourced from PubChem (CID 73159365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).