2-methyl-3-phenylpentadecanethioic S-acid

C22H36OS — CID 88687395

IUPAC2-methyl-3-phenylpentadecanethioic S-acid
SMILESCCCCCCCCCCCCC(c1ccccc1)C(C)C(=O)S
InChIInChI=1S/C22H36OS/c1-3-4-5-6-7-8-9-10-11-15-18-21(19(2)22(23)24)20-16-13-12-14-17-20/h12-14,16-17,19,21H,3-11,15,18H2,1-2H3,(H,23,24)
InChIKeyUSPDFMRXLNBJJZ-UHFFFAOYSA-N
MW348.60 g/mol
LogP7.17
Rot. Bonds14

About 2-methyl-3-phenylpentadecanethioic S-acid

2-methyl-3-phenylpentadecanethioic S-acid (PubChem CID 88687395) has the molecular formula C22H36OS and a molecular weight of 348.60 g/mol. Its IUPAC name is 2-methyl-3-phenylpentadecanethioic S-acid.

Molecular Properties

Compound Name2-methyl-3-phenylpentadecanethioic S-acid
PubChem CID88687395
Molecular FormulaC22H36OS
Molecular Weight348.60 g/mol
Exact Mass348.25
IUPAC Name2-methyl-3-phenylpentadecanethioic S-acid
SMILESCCCCCCCCCCCCC(c1ccccc1)C(C)C(=O)S
InChIInChI=1S/C22H36OS/c1-3-4-5-6-7-8-9-10-11-15-18-21(19(2)22(23)24)20-16-13-12-14-17-20/h12-14,16-17,19,21H,3-11,15,18H2,1-2H3,(H,23,24)
InChIKeyUSPDFMRXLNBJJZ-UHFFFAOYSA-N
XLogP7.17
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.60
LogP ≤ 57.17
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

5-methylundecan-6-ylbenzene
CID 173025924
1-phenyl-2-sulfanyldecan-1-one
CID 86186359
(1R)-1-phenyloctan-1-ol
CID 12794259
3-dodecyl-2-methylicosanethioic S-acid
CID 87328108
bis(7,8-diphenyltetradecanedioic acid);pentakis(hexadecyl(trimethyl)azanium);dihydrobromide
CID 173405208
N,N-dimethyl-3-phenyldodecan-2-amine;nitric acid
CID 173299756
sulfuric acid;tridecan-2-ylbenzene
CID 70428622
2-phenyloctadecanoyl chloride
CID 154195260
bis(1-phenyloctyl) carbonate
CID 67179048
2-phenyloctadecanoate
CID 22742145
2-phenoxyhexadecanethioic S-acid
CID 142789333
3-(2-carboxyethylsulfanyl)-4-phenylhexadecanoic acid
CID 54072921

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phenylpentadecanethioic S-acid?
The IUPAC name of 2-methyl-3-phenylpentadecanethioic S-acid (CID 88687395) is 2-methyl-3-phenylpentadecanethioic S-acid.
What is the SMILES notation for 2-methyl-3-phenylpentadecanethioic S-acid?
The canonical SMILES for 2-methyl-3-phenylpentadecanethioic S-acid is CCCCCCCCCCCCC(c1ccccc1)C(C)C(=O)S.
What is the InChIKey of 2-methyl-3-phenylpentadecanethioic S-acid?
The InChIKey is USPDFMRXLNBJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36OS/c1-3-4-5-6-7-8-9-10-11-15-18-21(19(2)22(23)24)20-16-13-12-14-17-20/h12-14,16-17,19,21H,3-11,15,18H2,1-2H3,(H,23,24).
What are the key properties of 2-methyl-3-phenylpentadecanethioic S-acid?
2-methyl-3-phenylpentadecanethioic S-acid has a molecular weight of 348.60 g/mol, XLogP of 7.17, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenylpentadecanethioic S-acid is sourced from PubChem (CID 88687395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).