6-dimethylarsanylhexadecanethioic S-acid

C18H37AsOS — CID 87757391

IUPAC6-dimethylarsanylhexadecanethioic S-acid
SMILESCCCCCCCCCCC(CCCCC(=O)S)[As](C)C
InChIInChI=1S/C18H37AsOS/c1-4-5-6-7-8-9-10-11-14-17(19(2)3)15-12-13-16-18(20)21/h17H,4-16H2,1-3H3,(H,20,21)
InChIKeyMYYOTZWMCRVJRM-UHFFFAOYSA-N
MW376.48 g/mol
LogP6.66
Rot. Bonds15

About 6-dimethylarsanylhexadecanethioic S-acid

6-dimethylarsanylhexadecanethioic S-acid (PubChem CID 87757391) has the molecular formula C18H37AsOS and a molecular weight of 376.48 g/mol. Its IUPAC name is 6-dimethylarsanylhexadecanethioic S-acid.

Molecular Properties

Compound Name6-dimethylarsanylhexadecanethioic S-acid
PubChem CID87757391
Molecular FormulaC18H37AsOS
Molecular Weight376.48 g/mol
Exact Mass376.18
IUPAC Name6-dimethylarsanylhexadecanethioic S-acid
SMILESCCCCCCCCCCC(CCCCC(=O)S)[As](C)C
InChIInChI=1S/C18H37AsOS/c1-4-5-6-7-8-9-10-11-14-17(19(2)3)15-12-13-16-18(20)21/h17H,4-16H2,1-3H3,(H,20,21)
InChIKeyMYYOTZWMCRVJRM-UHFFFAOYSA-N
XLogP6.66
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.48
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methane;pentadecanethioic S-acid
CID 174749462
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);nonanethioic S-acid
CID 121377184
3-oxoicosanethioic S-acid
CID 57319245
11-methyldodecanethioic S-acid
CID 172636050
(Z)-hexadec-9-enethioic S-acid
CID 121337660
23-dodecylpentatriacontan-12-one
CID 140659228
4-ethylnonanethioic S-acid
CID 57093694
(10S)-10-hydroxyhentriacontan-4-one
CID 162996297
35-methylhexatriacontan-18-one
CID 154265958
(22S)-22-hydroxytetratriacontan-13-one
CID 162898768
icosane-4,15-dione
CID 123287171
heptacosane-10,12-dione
CID 14235516

Frequently Asked Questions

What is the IUPAC name of 6-dimethylarsanylhexadecanethioic S-acid?
The IUPAC name of 6-dimethylarsanylhexadecanethioic S-acid (CID 87757391) is 6-dimethylarsanylhexadecanethioic S-acid.
What is the SMILES notation for 6-dimethylarsanylhexadecanethioic S-acid?
The canonical SMILES for 6-dimethylarsanylhexadecanethioic S-acid is CCCCCCCCCCC(CCCCC(=O)S)[As](C)C.
What is the InChIKey of 6-dimethylarsanylhexadecanethioic S-acid?
The InChIKey is MYYOTZWMCRVJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37AsOS/c1-4-5-6-7-8-9-10-11-14-17(19(2)3)15-12-13-16-18(20)21/h17H,4-16H2,1-3H3,(H,20,21).
What are the key properties of 6-dimethylarsanylhexadecanethioic S-acid?
6-dimethylarsanylhexadecanethioic S-acid has a molecular weight of 376.48 g/mol, XLogP of 6.66, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-dimethylarsanylhexadecanethioic S-acid is sourced from PubChem (CID 87757391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).