3-(4-methoxycarbonyl-2,4,5,5-tetramethylheptan-2-yl)sulfanylpropanethioic S-acid

C16H30O3S2 — CID 118153099

IUPAC3-(4-methoxycarbonyl-2,4,5,5-tetramethylheptan-2-yl)sulfanylpropanethioic S-acid
SMILESCCC(C)(C)C(C)(CC(C)(C)SCCC(=O)S)C(=O)OC
InChIInChI=1S/C16H30O3S2/c1-8-14(2,3)16(6,13(18)19-7)11-15(4,5)21-10-9-12(17)20/h8-11H2,1-7H3,(H,17,20)
InChIKeyCQIHGQWDOYIZRI-UHFFFAOYSA-N
MW334.55 g/mol
LogP4.35
Rot. Bonds9

About 3-(4-methoxycarbonyl-2,4,5,5-tetramethylheptan-2-yl)sulfanylpropanethioic S-acid

3-(4-methoxycarbonyl-2,4,5,5-tetramethylheptan-2-yl)sulfanylpropanethioic S-acid (PubChem CID 118153099) has the molecular formula C16H30O3S2 and a molecular weight of 334.55 g/mol. Its IUPAC name is 3-(4-methoxycarbonyl-2,4,5,5-tetramethylheptan-2-yl)sulfanylpropanethioic S-acid.

Molecular Properties

Compound Name3-(4-methoxycarbonyl-2,4,5,5-tetramethylheptan-2-yl)sulfanylpropanethioic S-acid
PubChem CID118153099
Molecular FormulaC16H30O3S2
Molecular Weight334.55 g/mol
Exact Mass334.16
IUPAC Name3-(4-methoxycarbonyl-2,4,5,5-tetramethylheptan-2-yl)sulfanylpropanethioic S-acid
SMILESCCC(C)(C)C(C)(CC(C)(C)SCCC(=O)S)C(=O)OC
InChIInChI=1S/C16H30O3S2/c1-8-14(2,3)16(6,13(18)19-7)11-15(4,5)21-10-9-12(17)20/h8-11H2,1-7H3,(H,17,20)
InChIKeyCQIHGQWDOYIZRI-UHFFFAOYSA-N
XLogP4.35
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.55
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,4-dimethyl-2-(2-methylbutan-2-yl)-4-sulfanylhexanoate
CID 90212477
methane;methyl 2-ethyl-2,3,3-trimethylpentanoate
CID 161314197
1-O-(2-aminoethyl) 7-O-ethyl 6-(2-aminopropan-2-yl)-2-[2-(3-methoxy-3-oxopropyl)sulfanyl-2-methylpropyl]-2,3,3,4,4,6-hexamethylheptanedioate
CID 143767433
methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 20742589
methyl 2,4-diethyl-4-methyl-2-(2-methylbutan-2-yl)hexanoate
CID 121299130
trimethyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59972134
methyl 3-methyl-3-propylsulfanylbutanoate
CID 88577551
methyl (3R)-3-ethyl-2-(2-ethyl-2-methylbutyl)-2,3-dimethylhexanoate
CID 89205198
methane;methyl 2,2-dimethylbutanoate
CID 161256043
methyl 4-amino-2-(1-amino-1-iodoethyl)-2,4-dimethylpentanoate
CID 137412560
methyl 2,2-dimethylbutanoate;2,3,3-trimethyl-2-methylpentane
CID 91036824
2-ethyl-5-methoxy-2,4,4-trimethyl-5-oxopentanoic acid;methane
CID 159489060

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxycarbonyl-2,4,5,5-tetramethylheptan-2-yl)sulfanylpropanethioic S-acid?
The IUPAC name of 3-(4-methoxycarbonyl-2,4,5,5-tetramethylheptan-2-yl)sulfanylpropanethioic S-acid (CID 118153099) is 3-(4-methoxycarbonyl-2,4,5,5-tetramethylheptan-2-yl)sulfanylpropanethioic S-acid.
What is the SMILES notation for 3-(4-methoxycarbonyl-2,4,5,5-tetramethylheptan-2-yl)sulfanylpropanethioic S-acid?
The canonical SMILES for 3-(4-methoxycarbonyl-2,4,5,5-tetramethylheptan-2-yl)sulfanylpropanethioic S-acid is CCC(C)(C)C(C)(CC(C)(C)SCCC(=O)S)C(=O)OC.
What is the InChIKey of 3-(4-methoxycarbonyl-2,4,5,5-tetramethylheptan-2-yl)sulfanylpropanethioic S-acid?
The InChIKey is CQIHGQWDOYIZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3S2/c1-8-14(2,3)16(6,13(18)19-7)11-15(4,5)21-10-9-12(17)20/h8-11H2,1-7H3,(H,17,20).
What are the key properties of 3-(4-methoxycarbonyl-2,4,5,5-tetramethylheptan-2-yl)sulfanylpropanethioic S-acid?
3-(4-methoxycarbonyl-2,4,5,5-tetramethylheptan-2-yl)sulfanylpropanethioic S-acid has a molecular weight of 334.55 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxycarbonyl-2,4,5,5-tetramethylheptan-2-yl)sulfanylpropanethioic S-acid is sourced from PubChem (CID 118153099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).