methane;pentadecanethioic S-acid

C16H34OS — CID 174749462

IUPACmethane;pentadecanethioic S-acid
SMILESC.CCCCCCCCCCCCCCC(=O)S
InChIInChI=1S/C15H30OS.CH4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17;/h2-14H2,1H3,(H,16,17);1H4
InChIKeyVMEQEZLEMFBWOU-UHFFFAOYSA-N
MW274.51 g/mol
LogP6.17
Rot. Bonds13

About methane;pentadecanethioic S-acid

methane;pentadecanethioic S-acid (PubChem CID 174749462) has the molecular formula C16H34OS and a molecular weight of 274.51 g/mol. Its IUPAC name is methane;pentadecanethioic S-acid.

Molecular Properties

Compound Namemethane;pentadecanethioic S-acid
PubChem CID174749462
Molecular FormulaC16H34OS
Molecular Weight274.51 g/mol
Exact Mass274.23
IUPAC Namemethane;pentadecanethioic S-acid
SMILESC.CCCCCCCCCCCCCCC(=O)S
InChIInChI=1S/C15H30OS.CH4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17;/h2-14H2,1H3,(H,16,17);1H4
InChIKeyVMEQEZLEMFBWOU-UHFFFAOYSA-N
XLogP6.17
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.51
LogP ≤ 56.17
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

(Z)-hexadec-9-enethioic S-acid
CID 121337660
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);nonanethioic S-acid
CID 121377184
(9Z,11E)-octadeca-9,11-dienethioic S-acid
CID 176896709
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
3-oxoicosanethioic S-acid
CID 57319245
6-dimethylarsanylhexadecanethioic S-acid
CID 87757391

Frequently Asked Questions

What is the IUPAC name of methane;pentadecanethioic S-acid?
The IUPAC name of methane;pentadecanethioic S-acid (CID 174749462) is methane;pentadecanethioic S-acid.
What is the SMILES notation for methane;pentadecanethioic S-acid?
The canonical SMILES for methane;pentadecanethioic S-acid is C.CCCCCCCCCCCCCCC(=O)S.
What is the InChIKey of methane;pentadecanethioic S-acid?
The InChIKey is VMEQEZLEMFBWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30OS.CH4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17;/h2-14H2,1H3,(H,16,17);1H4.
What are the key properties of methane;pentadecanethioic S-acid?
methane;pentadecanethioic S-acid has a molecular weight of 274.51 g/mol, XLogP of 6.17, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methane;pentadecanethioic S-acid is sourced from PubChem (CID 174749462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).