tert-butyl (Z)-8-chloro-7-(hydroxymethyl)-8-(4-methylphenyl)sulfanyloct-7-enoate

C20H29ClO3S — CID 11545481

IUPACtert-butyl (Z)-8-chloro-7-(hydroxymethyl)-8-(4-methylphenyl)sulfanyloct-7-enoate
SMILESCc1ccc(S/C(Cl)=C(/CO)CCCCCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H29ClO3S/c1-15-10-12-17(13-11-15)25-19(21)16(14-22)8-6-5-7-9-18(23)24-20(2,3)4/h10-13,22H,5-9,14H2,1-4H3/b19-16+
InChIKeySCXZSJPFZNLDTL-KNTRCKAVSA-N
MW384.97 g/mol
LogP5.82
Rot. Bonds9

About tert-butyl (Z)-8-chloro-7-(hydroxymethyl)-8-(4-methylphenyl)sulfanyloct-7-enoate

tert-butyl (Z)-8-chloro-7-(hydroxymethyl)-8-(4-methylphenyl)sulfanyloct-7-enoate (PubChem CID 11545481) has the molecular formula C20H29ClO3S and a molecular weight of 384.97 g/mol. Its IUPAC name is tert-butyl (Z)-8-chloro-7-(hydroxymethyl)-8-(4-methylphenyl)sulfanyloct-7-enoate.

Molecular Properties

Compound Nametert-butyl (Z)-8-chloro-7-(hydroxymethyl)-8-(4-methylphenyl)sulfanyloct-7-enoate
PubChem CID11545481
Molecular FormulaC20H29ClO3S
Molecular Weight384.97 g/mol
Exact Mass384.15
IUPAC Nametert-butyl (Z)-8-chloro-7-(hydroxymethyl)-8-(4-methylphenyl)sulfanyloct-7-enoate
SMILESCc1ccc(S/C(Cl)=C(/CO)CCCCCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H29ClO3S/c1-15-10-12-17(13-11-15)25-19(21)16(14-22)8-6-5-7-9-18(23)24-20(2,3)4/h10-13,22H,5-9,14H2,1-4H3/b19-16+
InChIKeySCXZSJPFZNLDTL-KNTRCKAVSA-N
XLogP5.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.97
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(Methylsulfanyl)phenyl]propanoic acid
CID 3801098
tert-butyl (E)-8-chloro-7-methyl-8-(4-methylphenyl)sulfinyloct-7-enoate
CID 11610698
ethyl (6R)-6-hydroxy-7-[(R)-(4-methylphenyl)sulfinyl]heptanoate
CID 134971478
ethyl 2-[(1R)-1-hydroxy-2-(4-methylphenyl)sulfanylcyclohex-2-en-1-yl]acetate
CID 100924685
11-P-Tolylsulfanyl-undecanoic acid
CID 4417513
3-(4-Methylsulfanyl-phenyl)-propanoic acid ethyl ester
CID 11264586
Ethyl 2-(4-n-Propylphenylthio)nonanoate
CID 14995384
2-(4-n-Propylphenylthio)nonanoic acid
CID 14995386
4-[[2-(1,1-Dimethylethoxy)-2-oxoethyl]thio]-alpha-methyl-benzenepropanoic acid
CID 19764560
8-Methoxy-2-(4-methylphenyl)sulfanyloctanoic acid
CID 19878826
Ethyl 3-(4-ethylsulfanylphenyl)propanoate
CID 21915259
2-[(4-Methylsulfanylphenyl)methyl]prop-2-enoic acid
CID 22398881

Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z)-8-chloro-7-(hydroxymethyl)-8-(4-methylphenyl)sulfanyloct-7-enoate?
The IUPAC name of tert-butyl (Z)-8-chloro-7-(hydroxymethyl)-8-(4-methylphenyl)sulfanyloct-7-enoate (CID 11545481) is tert-butyl (Z)-8-chloro-7-(hydroxymethyl)-8-(4-methylphenyl)sulfanyloct-7-enoate.
What is the SMILES notation for tert-butyl (Z)-8-chloro-7-(hydroxymethyl)-8-(4-methylphenyl)sulfanyloct-7-enoate?
The canonical SMILES for tert-butyl (Z)-8-chloro-7-(hydroxymethyl)-8-(4-methylphenyl)sulfanyloct-7-enoate is Cc1ccc(S/C(Cl)=C(/CO)CCCCCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (Z)-8-chloro-7-(hydroxymethyl)-8-(4-methylphenyl)sulfanyloct-7-enoate?
The InChIKey is SCXZSJPFZNLDTL-KNTRCKAVSA-N. The full InChI is InChI=1S/C20H29ClO3S/c1-15-10-12-17(13-11-15)25-19(21)16(14-22)8-6-5-7-9-18(23)24-20(2,3)4/h10-13,22H,5-9,14H2,1-4H3/b19-16+.
What are the key properties of tert-butyl (Z)-8-chloro-7-(hydroxymethyl)-8-(4-methylphenyl)sulfanyloct-7-enoate?
tert-butyl (Z)-8-chloro-7-(hydroxymethyl)-8-(4-methylphenyl)sulfanyloct-7-enoate has a molecular weight of 384.97 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z)-8-chloro-7-(hydroxymethyl)-8-(4-methylphenyl)sulfanyloct-7-enoate is sourced from PubChem (CID 11545481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).