chloromethyl 3-(2,4-dimethyl-6-sulfanylphenyl)-3-methylbutanoate

C14H19ClO2S — CID 142619404

IUPACchloromethyl 3-(2,4-dimethyl-6-sulfanylphenyl)-3-methylbutanoate
SMILESCc1cc(C)c(C(C)(C)CC(=O)OCCl)c(S)c1
InChIInChI=1S/C14H19ClO2S/c1-9-5-10(2)13(11(18)6-9)14(3,4)7-12(16)17-8-15/h5-6,18H,7-8H2,1-4H3
InChIKeyBFIAQGRPSLVEEZ-UHFFFAOYSA-N
MW286.82 g/mol
LogP4.00
Rot. Bonds4

About chloromethyl 3-(2,4-dimethyl-6-sulfanylphenyl)-3-methylbutanoate

chloromethyl 3-(2,4-dimethyl-6-sulfanylphenyl)-3-methylbutanoate (PubChem CID 142619404) has the molecular formula C14H19ClO2S and a molecular weight of 286.82 g/mol. Its IUPAC name is chloromethyl 3-(2,4-dimethyl-6-sulfanylphenyl)-3-methylbutanoate.

Molecular Properties

Compound Namechloromethyl 3-(2,4-dimethyl-6-sulfanylphenyl)-3-methylbutanoate
PubChem CID142619404
Molecular FormulaC14H19ClO2S
Molecular Weight286.82 g/mol
Exact Mass286.08
IUPAC Namechloromethyl 3-(2,4-dimethyl-6-sulfanylphenyl)-3-methylbutanoate
SMILESCc1cc(C)c(C(C)(C)CC(=O)OCCl)c(S)c1
InChIInChI=1S/C14H19ClO2S/c1-9-5-10(2)13(11(18)6-9)14(3,4)7-12(16)17-8-15/h5-6,18H,7-8H2,1-4H3
InChIKeyBFIAQGRPSLVEEZ-UHFFFAOYSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.82
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-3,5-dimethylbenzenethiol
CID 69414331
2-methylpropyl 3-(2-dihydroxyphosphanyloxy-4,6-dimethylphenyl)-3-methylbutanoate
CID 176979371
4-(2-aminooxy-4,6-dimethylphenyl)-4-methylpentan-2-one
CID 163410720
3-[2-(3-aminopropanoyloxy)-4,6-dimethylphenyl]-3-methylbutanoic acid
CID 10501488
furan-2-ylmethyl 3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoate
CID 175837302
5-(2,4-dimethyl-6-propan-2-yloxyphenyl)-2,5-dimethylhexan-3-one
CID 122674449
[2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]carbonylmercury
CID 153400800
3-(2,4-dimethyl-6-phosphorosooxyphenyl)-3-methylbutanoic acid
CID 23575529
[3,5-dimethyl-2-(2-methyl-4-oxopentan-2-yl)phenyl] formate
CID 171526449
ethyl 4-hydroxy-4-(2,4,6-trimethylphenyl)pentanoate
CID 66321481
[2-(2,5-dimethyl-4-oxohexan-2-yl)-3,5-dimethylphenyl] dihydrogen phosphate
CID 140959277
[2-methyl-2-(2,4,6-trimethylphenyl)propyl]carbamic acid
CID 115171394

Frequently Asked Questions

What is the IUPAC name of chloromethyl 3-(2,4-dimethyl-6-sulfanylphenyl)-3-methylbutanoate?
The IUPAC name of chloromethyl 3-(2,4-dimethyl-6-sulfanylphenyl)-3-methylbutanoate (CID 142619404) is chloromethyl 3-(2,4-dimethyl-6-sulfanylphenyl)-3-methylbutanoate.
What is the SMILES notation for chloromethyl 3-(2,4-dimethyl-6-sulfanylphenyl)-3-methylbutanoate?
The canonical SMILES for chloromethyl 3-(2,4-dimethyl-6-sulfanylphenyl)-3-methylbutanoate is Cc1cc(C)c(C(C)(C)CC(=O)OCCl)c(S)c1.
What is the InChIKey of chloromethyl 3-(2,4-dimethyl-6-sulfanylphenyl)-3-methylbutanoate?
The InChIKey is BFIAQGRPSLVEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2S/c1-9-5-10(2)13(11(18)6-9)14(3,4)7-12(16)17-8-15/h5-6,18H,7-8H2,1-4H3.
What are the key properties of chloromethyl 3-(2,4-dimethyl-6-sulfanylphenyl)-3-methylbutanoate?
chloromethyl 3-(2,4-dimethyl-6-sulfanylphenyl)-3-methylbutanoate has a molecular weight of 286.82 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 3-(2,4-dimethyl-6-sulfanylphenyl)-3-methylbutanoate is sourced from PubChem (CID 142619404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).