methane;2-methylidenepentadecanethioic S-acid

C17H34OS — CID 174335833

IUPACmethane;2-methylidenepentadecanethioic S-acid
SMILESC.C=C(CCCCCCCCCCCCC)C(=O)S
InChIInChI=1S/C16H30OS.CH4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16(17)18;/h2-14H2,1H3,(H,17,18);1H4
InChIKeyFJFUWYJFCUASTM-UHFFFAOYSA-N
MW286.52 g/mol
LogP6.34
Rot. Bonds13

About methane;2-methylidenepentadecanethioic S-acid

methane;2-methylidenepentadecanethioic S-acid (PubChem CID 174335833) has the molecular formula C17H34OS and a molecular weight of 286.52 g/mol. Its IUPAC name is methane;2-methylidenepentadecanethioic S-acid.

Molecular Properties

Compound Namemethane;2-methylidenepentadecanethioic S-acid
PubChem CID174335833
Molecular FormulaC17H34OS
Molecular Weight286.52 g/mol
Exact Mass286.23
IUPAC Namemethane;2-methylidenepentadecanethioic S-acid
SMILESC.C=C(CCCCCCCCCCCCC)C(=O)S
InChIInChI=1S/C16H30OS.CH4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16(17)18;/h2-14H2,1H3,(H,17,18);1H4
InChIKeyFJFUWYJFCUASTM-UHFFFAOYSA-N
XLogP6.34
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.52
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethane;tetrakis(2-methylidenepentadecanethioic S-acid)
CID 173399640
2-methylidenedecanoic acid;2-methylideneundecanoic acid
CID 87527808
11-methylidenetricosan-12-one
CID 146586592
3-methylidenenonan-2-one
CID 3017847
methane;pentadecanethioic S-acid
CID 174749462
2-methylidenetridecanamide
CID 22648504
2-methylidenepentadecanamide
CID 57359889
2-methylidenetetradecanoyl 2-methylidenetetradecanoate
CID 175288875
ethene;tridecan-7-one
CID 159715360
3,4,5-trimethylidene-2-prop-1-en-2-yltetradecanethioic S-acid
CID 23084349
octacosan-8-one
CID 86052342
nonadecan-7-one
CID 12913434

Frequently Asked Questions

What is the IUPAC name of methane;2-methylidenepentadecanethioic S-acid?
The IUPAC name of methane;2-methylidenepentadecanethioic S-acid (CID 174335833) is methane;2-methylidenepentadecanethioic S-acid.
What is the SMILES notation for methane;2-methylidenepentadecanethioic S-acid?
The canonical SMILES for methane;2-methylidenepentadecanethioic S-acid is C.C=C(CCCCCCCCCCCCC)C(=O)S.
What is the InChIKey of methane;2-methylidenepentadecanethioic S-acid?
The InChIKey is FJFUWYJFCUASTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30OS.CH4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(2)16(17)18;/h2-14H2,1H3,(H,17,18);1H4.
What are the key properties of methane;2-methylidenepentadecanethioic S-acid?
methane;2-methylidenepentadecanethioic S-acid has a molecular weight of 286.52 g/mol, XLogP of 6.34, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-methylidenepentadecanethioic S-acid is sourced from PubChem (CID 174335833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).