S-triacontan-13-yl propanethioate

C33H66OS — CID 57225678

IUPACS-triacontan-13-yl propanethioate
SMILESCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCC)SC(=O)CC
InChIInChI=1S/C33H66OS/c1-4-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-32(35-33(34)6-3)30-28-26-24-22-16-14-12-10-8-5-2/h32H,4-31H2,1-3H3
InChIKeyFYHILRFVNVLZPT-UHFFFAOYSA-N
MW510.96 g/mol
LogP12.60
Rot. Bonds29

About S-triacontan-13-yl propanethioate

S-triacontan-13-yl propanethioate (PubChem CID 57225678) has the molecular formula C33H66OS and a molecular weight of 510.96 g/mol. Its IUPAC name is S-triacontan-13-yl propanethioate.

Molecular Properties

Compound NameS-triacontan-13-yl propanethioate
PubChem CID57225678
Molecular FormulaC33H66OS
Molecular Weight510.96 g/mol
Exact Mass510.48
IUPAC NameS-triacontan-13-yl propanethioate
SMILESCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCC)SC(=O)CC
InChIInChI=1S/C33H66OS/c1-4-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-32(35-33(34)6-3)30-28-26-24-22-16-14-12-10-8-5-2/h32H,4-31H2,1-3H3
InChIKeyFYHILRFVNVLZPT-UHFFFAOYSA-N
XLogP12.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.96
LogP ≤ 512.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-pentadecan-7-yl ethanethioate
CID 171608325
8-heptadecan-8-ylsulfanylheptadecane
CID 54218677
methyl 8-hydroxy-6-propanoylsulfanyloctanoate
CID 154110353
S-hexadecan-3-yl (2S)-2-aminopropanethioate
CID 57151593
pentadecan-4-ylsulfanylurea
CID 175319931
3-dodecan-6-ylsulfanylpropanoic acid
CID 174771221
14-methylsulfanyldocosanoic acid
CID 134128397
2-propylnonanoyl 2-propylnonanoate
CID 54359138
3-dodecan-3-ylsulfanylpropanoic acid
CID 150693246
11,13-diheptyltricosan-12-one
CID 175328104
2-octylpropanedioic acid
CID 12972
22,24-di(henicosyl)pentatetracontan-23-one
CID 174350862

Frequently Asked Questions

What is the IUPAC name of S-triacontan-13-yl propanethioate?
The IUPAC name of S-triacontan-13-yl propanethioate (CID 57225678) is S-triacontan-13-yl propanethioate.
What is the SMILES notation for S-triacontan-13-yl propanethioate?
The canonical SMILES for S-triacontan-13-yl propanethioate is CCCCCCCCCCCCCCCCCC(CCCCCCCCCCCC)SC(=O)CC.
What is the InChIKey of S-triacontan-13-yl propanethioate?
The InChIKey is FYHILRFVNVLZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66OS/c1-4-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-32(35-33(34)6-3)30-28-26-24-22-16-14-12-10-8-5-2/h32H,4-31H2,1-3H3.
What are the key properties of S-triacontan-13-yl propanethioate?
S-triacontan-13-yl propanethioate has a molecular weight of 510.96 g/mol, XLogP of 12.60, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-triacontan-13-yl propanethioate is sourced from PubChem (CID 57225678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).