2,2,3-tributylheptanethioic S-acid

C19H38OS — CID 87744554

IUPAC2,2,3-tributylheptanethioic S-acid
SMILESCCCCC(CCCC)C(CCCC)(CCCC)C(=O)S
InChIInChI=1S/C19H38OS/c1-5-9-13-17(14-10-6-2)19(18(20)21,15-11-7-3)16-12-8-4/h17H,5-16H2,1-4H3,(H,20,21)
InChIKeyHKRSHPDLWXLHTA-UHFFFAOYSA-N
MW314.58 g/mol
LogP6.81
Rot. Bonds14

About 2,2,3-tributylheptanethioic S-acid

2,2,3-tributylheptanethioic S-acid (PubChem CID 87744554) has the molecular formula C19H38OS and a molecular weight of 314.58 g/mol. Its IUPAC name is 2,2,3-tributylheptanethioic S-acid.

Molecular Properties

Compound Name2,2,3-tributylheptanethioic S-acid
PubChem CID87744554
Molecular FormulaC19H38OS
Molecular Weight314.58 g/mol
Exact Mass314.26
IUPAC Name2,2,3-tributylheptanethioic S-acid
SMILESCCCCC(CCCC)C(CCCC)(CCCC)C(=O)S
InChIInChI=1S/C19H38OS/c1-5-9-13-17(14-10-6-2)19(18(20)21,15-11-7-3)16-12-8-4/h17H,5-16H2,1-4H3,(H,20,21)
InChIKeyHKRSHPDLWXLHTA-UHFFFAOYSA-N
XLogP6.81
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.58
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(hydroxymethyl)propane-1,3-diol;2,2,3-tridodecylpentadecanethioic S-acid
CID 87318467
2,3-dibutyl-2-octyldecanoic acid
CID 87603742
2,3-dibutyl-2-ethyldodecanoic acid
CID 91044194
15,16,16,18,18,19-hexa(tetradecyl)tritriacontan-17-one
CID 175062470
2,3-dibutyl-2-ethylhexadecanedioic acid
CID 174745353
2,2-didodecyl-3-nonylpentadecanamide
CID 175756263
2-butyl-2-dodecan-5-ylpropanedioic acid
CID 156789109
2,7-dibutyl-2,3-dipropyloctanedioic acid
CID 19091049
3-butyl-2,2-dioctyldecanedioic acid
CID 91189239
16-(13-carboxytridecyl)-17-nonyltetratriacontane-1,16,34-tricarboxylic acid
CID 123152686
silyl 2,2-diheptyl-3-propyldecanoate
CID 123286365
[(2R)-2,5-diamino-5-oxopentanoyl] 2-butyl-2-ethyl-3-propylheptanoate
CID 53356916

Frequently Asked Questions

What is the IUPAC name of 2,2,3-tributylheptanethioic S-acid?
The IUPAC name of 2,2,3-tributylheptanethioic S-acid (CID 87744554) is 2,2,3-tributylheptanethioic S-acid.
What is the SMILES notation for 2,2,3-tributylheptanethioic S-acid?
The canonical SMILES for 2,2,3-tributylheptanethioic S-acid is CCCCC(CCCC)C(CCCC)(CCCC)C(=O)S.
What is the InChIKey of 2,2,3-tributylheptanethioic S-acid?
The InChIKey is HKRSHPDLWXLHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38OS/c1-5-9-13-17(14-10-6-2)19(18(20)21,15-11-7-3)16-12-8-4/h17H,5-16H2,1-4H3,(H,20,21).
What are the key properties of 2,2,3-tributylheptanethioic S-acid?
2,2,3-tributylheptanethioic S-acid has a molecular weight of 314.58 g/mol, XLogP of 6.81, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-tributylheptanethioic S-acid is sourced from PubChem (CID 87744554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).