tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentyl]acetate

C19H27ClO3S — CID 101408424

IUPACtert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentyl]acetate
SMILESCc1ccc(S(=O)C(Cl)C2(CC(=O)OC(C)(C)C)CCCC2)cc1
InChIInChI=1S/C19H27ClO3S/c1-14-7-9-15(10-8-14)24(22)17(20)19(11-5-6-12-19)13-16(21)23-18(2,3)4/h7-10,17H,5-6,11-13H2,1-4H3
InChIKeyVIOJQRNBZLIJEC-UHFFFAOYSA-N
MW370.94 g/mol
LogP4.96
Rot. Bonds5

About tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentyl]acetate

tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentyl]acetate (PubChem CID 101408424) has the molecular formula C19H27ClO3S and a molecular weight of 370.94 g/mol. Its IUPAC name is tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentyl]acetate
PubChem CID101408424
Molecular FormulaC19H27ClO3S
Molecular Weight370.94 g/mol
Exact Mass370.14
IUPAC Nametert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentyl]acetate
SMILESCc1ccc(S(=O)C(Cl)C2(CC(=O)OC(C)(C)C)CCCC2)cc1
InChIInChI=1S/C19H27ClO3S/c1-14-7-9-15(10-8-14)24(22)17(20)19(11-5-6-12-19)13-16(21)23-18(2,3)4/h7-10,17H,5-6,11-13H2,1-4H3
InChIKeyVIOJQRNBZLIJEC-UHFFFAOYSA-N
XLogP4.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.94
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[bis[(4-methylphenyl)sulfinyl]methyl]cyclobutan-1-ol
CID 102380591
tert-butyl 2-(4-methylphenyl)sulfonyloxyacetate
CID 11266149
tert-butyl 2-[1-[cyano(hydroxy)methyl]cyclopentyl]acetate
CID 167708398
methyl 2-chloro-2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropyl]acetate
CID 15659574
tert-butyl 4-chloro-4-(4-methylphenyl)sulfinyl-2-(2-phenylethyl)butanoate
CID 101422822
tert-butyl (2R,3R)-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]-3-phenylpropanoate
CID 11132146
1-[(1S)-1-chloroethyl]sulfinyl-4-methylbenzene
CID 102275551
tert-butyl 2-(1-hydroxycyclobutyl)oxyacetate
CID 137480139
ethyl 2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfanyl-2-(4-methylphenyl)sulfinylcyclohexyl]acetate
CID 134923879
benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentane-1-carboxylate
CID 58560493
tert-butyl 5-methyl-4-(4-methylphenyl)hexanoate
CID 58439497
chloromethyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclohexane-1-carboxylate
CID 158639517

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentyl]acetate?
The IUPAC name of tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentyl]acetate (CID 101408424) is tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentyl]acetate.
What is the SMILES notation for tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentyl]acetate?
The canonical SMILES for tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentyl]acetate is Cc1ccc(S(=O)C(Cl)C2(CC(=O)OC(C)(C)C)CCCC2)cc1.
What is the InChIKey of tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentyl]acetate?
The InChIKey is VIOJQRNBZLIJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClO3S/c1-14-7-9-15(10-8-14)24(22)17(20)19(11-5-6-12-19)13-16(21)23-18(2,3)4/h7-10,17H,5-6,11-13H2,1-4H3.
What are the key properties of tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentyl]acetate?
tert-butyl 2-[1-[chloro-(4-methylphenyl)sulfinylmethyl]cyclopentyl]acetate has a molecular weight of 370.94 g/mol, XLogP of 4.96, 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]cyclopentyl]acetate is sourced from PubChem (CID 101408424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).