2-methyldecanethioic S-acid

C11H22OS — CID 19598987

IUPAC2-methyldecanethioic S-acid
SMILESCCCCCCCCC(C)C(=O)S
InChIInChI=1S/C11H22OS/c1-3-4-5-6-7-8-9-10(2)11(12)13/h10H,3-9H2,1-2H3,(H,12,13)
InChIKeyMPMQOFXSGGRJAO-UHFFFAOYSA-N
MW202.36 g/mol
LogP3.83
Rot. Bonds8

About 2-methyldecanethioic S-acid

2-methyldecanethioic S-acid (PubChem CID 19598987) has the molecular formula C11H22OS and a molecular weight of 202.36 g/mol. Its IUPAC name is 2-methyldecanethioic S-acid.

Molecular Properties

Compound Name2-methyldecanethioic S-acid
PubChem CID19598987
Molecular FormulaC11H22OS
Molecular Weight202.36 g/mol
Exact Mass202.14
IUPAC Name2-methyldecanethioic S-acid
SMILESCCCCCCCCC(C)C(=O)S
InChIInChI=1S/C11H22OS/c1-3-4-5-6-7-8-9-10(2)11(12)13/h10H,3-9H2,1-2H3,(H,12,13)
InChIKeyMPMQOFXSGGRJAO-UHFFFAOYSA-N
XLogP3.83
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.36
LogP ≤ 53.83
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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Frequently Asked Questions

What is the IUPAC name of 2-methyldecanethioic S-acid?
The IUPAC name of 2-methyldecanethioic S-acid (CID 19598987) is 2-methyldecanethioic S-acid.
What is the SMILES notation for 2-methyldecanethioic S-acid?
The canonical SMILES for 2-methyldecanethioic S-acid is CCCCCCCCC(C)C(=O)S.
What is the InChIKey of 2-methyldecanethioic S-acid?
The InChIKey is MPMQOFXSGGRJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22OS/c1-3-4-5-6-7-8-9-10(2)11(12)13/h10H,3-9H2,1-2H3,(H,12,13).
What are the key properties of 2-methyldecanethioic S-acid?
2-methyldecanethioic S-acid has a molecular weight of 202.36 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyldecanethioic S-acid is sourced from PubChem (CID 19598987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).