propanoic acid;tetradecane-1-thiol

C20H42O4S — CID 174688492

IUPACpropanoic acid;tetradecane-1-thiol
SMILESCCC(=O)O.CCC(=O)O.CCCCCCCCCCCCCCS
InChIInChI=1S/C14H30S.2C3H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15;2*1-2-3(4)5/h15H,2-14H2,1H3;2*2H2,1H3,(H,4,5)
InChIKeyNYUBTPRPNVUZPN-UHFFFAOYSA-N
MW378.62 g/mol
LogP6.58
Rot. Bonds14

About propanoic acid;tetradecane-1-thiol

propanoic acid;tetradecane-1-thiol (PubChem CID 174688492) has the molecular formula C20H42O4S and a molecular weight of 378.62 g/mol. Its IUPAC name is propanoic acid;tetradecane-1-thiol.

Molecular Properties

Compound Namepropanoic acid;tetradecane-1-thiol
PubChem CID174688492
Molecular FormulaC20H42O4S
Molecular Weight378.62 g/mol
Exact Mass378.28
IUPAC Namepropanoic acid;tetradecane-1-thiol
SMILESCCC(=O)O.CCC(=O)O.CCCCCCCCCCCCCCS
InChIInChI=1S/C14H30S.2C3H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15;2*1-2-3(4)5/h15H,2-14H2,1H3;2*2H2,1H3,(H,4,5)
InChIKeyNYUBTPRPNVUZPN-UHFFFAOYSA-N
XLogP6.58
TPSA74.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.62
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

decane;propanoic acid
CID 158826686
azane;dodecane;propanoic acid
CID 173003652
dodecane-1-thiol;methanol
CID 160961310
octadecane-1-thiol;octane-1-thiol
CID 158706451
decane-1-thiol
CID 8917
decane-1-thiol;undecane-1-thiol
CID 174806736
dodecane-1-thiol
CID 8195
decane-1-thiol acetate
CID 22212628
calcium;dodecane-1-thiol;carbonate
CID 175411308
dodecane-1-thiol;ethanol
CID 87337788
ethanol;tetradecane-1-thiol
CID 174895304
dodecane-1-thiol;palladium
CID 174472866

Frequently Asked Questions

What is the IUPAC name of propanoic acid;tetradecane-1-thiol?
The IUPAC name of propanoic acid;tetradecane-1-thiol (CID 174688492) is propanoic acid;tetradecane-1-thiol.
What is the SMILES notation for propanoic acid;tetradecane-1-thiol?
The canonical SMILES for propanoic acid;tetradecane-1-thiol is CCC(=O)O.CCC(=O)O.CCCCCCCCCCCCCCS.
What is the InChIKey of propanoic acid;tetradecane-1-thiol?
The InChIKey is NYUBTPRPNVUZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30S.2C3H6O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15;2*1-2-3(4)5/h15H,2-14H2,1H3;2*2H2,1H3,(H,4,5).
What are the key properties of propanoic acid;tetradecane-1-thiol?
propanoic acid;tetradecane-1-thiol has a molecular weight of 378.62 g/mol, XLogP of 6.58, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propanoic acid;tetradecane-1-thiol is sourced from PubChem (CID 174688492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).