CID 58722715

C18H34O3S — CID 58722715

IUPAC—
SMILES[CH]C(O)CC(OC(C)=O)SCCCCCCCCCCCC
InChIInChI=1S/C18H34O3S/c1-4-5-6-7-8-9-10-11-12-13-14-22-18(15-16(2)19)21-17(3)20/h2,16,18-19H,4-15H2,1,3H3
InChIKeyACSQZJKSUSHPCC-UHFFFAOYSA-N
MW330.53 g/mol
LogP4.99
Rot. Bonds15

About CID 58722715

CID 58722715 (PubChem CID 58722715) has the molecular formula C18H34O3S and a molecular weight of 330.53 g/mol.

Molecular Properties

Compound NameCID 58722715
PubChem CID58722715
Molecular FormulaC18H34O3S
Molecular Weight330.53 g/mol
Exact Mass330.22
IUPAC Name—
SMILES[CH]C(O)CC(OC(C)=O)SCCCCCCCCCCCC
InChIInChI=1S/C18H34O3S/c1-4-5-6-7-8-9-10-11-12-13-14-22-18(15-16(2)19)21-17(3)20/h2,16,18-19H,4-15H2,1,3H3
InChIKeyACSQZJKSUSHPCC-UHFFFAOYSA-N
XLogP4.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.53
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2,3-dihydroxypropyl] 2-tetradecylsulfanylacetate
CID 127038913
(1-Hydroxy-3-octadecylsulfanylpropan-2-yl) acetate
CID 13394117
[3-Hydroxy-2,2-bis(hydroxymethyl)propyl] 3-dodecylsulfanylpropanoate
CID 20524922
((2-Hydroxytetradecyl)thio)acetic acid
CID 3020346
3-((2-Hydroxytetradecyl)thio)propionic acid
CID 3020348
2,3-Dihydroxypropyl 2-tetradecylsulfanylacetate
CID 10309131
(1-Hexadecylsulfanyl-3-hydroxypropan-2-yl) acetate
CID 13002866
methyl 3-[(9R)-9-hydroxydodecyl]sulfanylpropanoate
CID 18714279
4-(2-Hexadecylsulfanylethoxy)butan-2-ol
CID 20432198
4-Dodecylsulfanylbutane-1,3-diol
CID 20495036
[3-Hydroxy-2,2-bis(hydroxymethyl)propyl] 2-octylsulfanylpropanoate
CID 21711005
3-(3-Dodecan-3-yloxy-3-oxopropyl)sulfanylpropanoic acid
CID 21951187

Frequently Asked Questions

What is the IUPAC name of CID 58722715?
The IUPAC name of CID 58722715 (CID 58722715) is not available.
What is the SMILES notation for CID 58722715?
The canonical SMILES for CID 58722715 is [CH]C(O)CC(OC(C)=O)SCCCCCCCCCCCC.
What is the InChIKey of CID 58722715?
The InChIKey is ACSQZJKSUSHPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3S/c1-4-5-6-7-8-9-10-11-12-13-14-22-18(15-16(2)19)21-17(3)20/h2,16,18-19H,4-15H2,1,3H3.
What are the key properties of CID 58722715?
CID 58722715 has a molecular weight of 330.53 g/mol, XLogP of 4.99, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58722715 is sourced from PubChem (CID 58722715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).