3-dodecyl-2-methylicosanethioic S-acid

C33H66OS — CID 87328108

IUPAC3-dodecyl-2-methylicosanethioic S-acid
SMILESCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCC)C(C)C(=O)S
InChIInChI=1S/C33H66OS/c1-4-6-8-10-12-14-16-17-18-19-20-22-24-26-28-30-32(31(3)33(34)35)29-27-25-23-21-15-13-11-9-7-5-2/h31-32H,4-30H2,1-3H3,(H,34,35)
InChIKeyAXSMFHYGSLADQA-UHFFFAOYSA-N
MW510.96 g/mol
LogP12.27
Rot. Bonds29

About 3-dodecyl-2-methylicosanethioic S-acid

3-dodecyl-2-methylicosanethioic S-acid (PubChem CID 87328108) has the molecular formula C33H66OS and a molecular weight of 510.96 g/mol. Its IUPAC name is 3-dodecyl-2-methylicosanethioic S-acid.

Molecular Properties

Compound Name3-dodecyl-2-methylicosanethioic S-acid
PubChem CID87328108
Molecular FormulaC33H66OS
Molecular Weight510.96 g/mol
Exact Mass510.48
IUPAC Name3-dodecyl-2-methylicosanethioic S-acid
SMILESCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCC)C(C)C(=O)S
InChIInChI=1S/C33H66OS/c1-4-6-8-10-12-14-16-17-18-19-20-22-24-26-28-30-32(31(3)33(34)35)29-27-25-23-21-15-13-11-9-7-5-2/h31-32H,4-30H2,1-3H3,(H,34,35)
InChIKeyAXSMFHYGSLADQA-UHFFFAOYSA-N
XLogP12.27
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds29
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.96
LogP ≤ 512.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 20083

Frequently Asked Questions

What is the IUPAC name of 3-dodecyl-2-methylicosanethioic S-acid?
The IUPAC name of 3-dodecyl-2-methylicosanethioic S-acid (CID 87328108) is 3-dodecyl-2-methylicosanethioic S-acid.
What is the SMILES notation for 3-dodecyl-2-methylicosanethioic S-acid?
The canonical SMILES for 3-dodecyl-2-methylicosanethioic S-acid is CCCCCCCCCCCCCCCCCC(CCCCCCCCCCCC)C(C)C(=O)S.
What is the InChIKey of 3-dodecyl-2-methylicosanethioic S-acid?
The InChIKey is AXSMFHYGSLADQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66OS/c1-4-6-8-10-12-14-16-17-18-19-20-22-24-26-28-30-32(31(3)33(34)35)29-27-25-23-21-15-13-11-9-7-5-2/h31-32H,4-30H2,1-3H3,(H,34,35).
What are the key properties of 3-dodecyl-2-methylicosanethioic S-acid?
3-dodecyl-2-methylicosanethioic S-acid has a molecular weight of 510.96 g/mol, XLogP of 12.27, 29 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecyl-2-methylicosanethioic S-acid is sourced from PubChem (CID 87328108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).