S-hexadecan-3-yl (2S)-2-aminopropanethioate

C19H39NOS — CID 57151593

IUPACS-hexadecan-3-yl (2S)-2-aminopropanethioate
SMILESCCCCCCCCCCCCCC(CC)SC(=O)[C@H](C)N
InChIInChI=1S/C19H39NOS/c1-4-6-7-8-9-10-11-12-13-14-15-16-18(5-2)22-19(21)17(3)20/h17-18H,4-16,20H2,1-3H3/t17-,18?/m0/s1
InChIKeyCXONRSHTPQZFPT-ZENAZSQFSA-N
MW329.59 g/mol
LogP6.07
Rot. Bonds15

About S-hexadecan-3-yl (2S)-2-aminopropanethioate

S-hexadecan-3-yl (2S)-2-aminopropanethioate (PubChem CID 57151593) has the molecular formula C19H39NOS and a molecular weight of 329.59 g/mol. Its IUPAC name is S-hexadecan-3-yl (2S)-2-aminopropanethioate.

Molecular Properties

Compound NameS-hexadecan-3-yl (2S)-2-aminopropanethioate
PubChem CID57151593
Molecular FormulaC19H39NOS
Molecular Weight329.59 g/mol
Exact Mass329.28
IUPAC NameS-hexadecan-3-yl (2S)-2-aminopropanethioate
SMILESCCCCCCCCCCCCCC(CC)SC(=O)[C@H](C)N
InChIInChI=1S/C19H39NOS/c1-4-6-7-8-9-10-11-12-13-14-15-16-18(5-2)22-19(21)17(3)20/h17-18H,4-16,20H2,1-3H3/t17-,18?/m0/s1
InChIKeyCXONRSHTPQZFPT-ZENAZSQFSA-N
XLogP6.07
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.59
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

dodecan-3-ylsulfanyl 2-methylpropanoate
CID 90032469
S-pentadecan-7-yl ethanethioate
CID 171608325
S-triacontan-13-yl propanethioate
CID 57225678
S-heptan-3-yl ethanethioate
CID 135010806
3-nonan-3-ylsulfanylnonane
CID 54313022
(2S)-2-aminopentacosanoic acid
CID 158815459
2-aminotetracosanoic acid
CID 88730229
(2S)-2-aminododecanoic acid
CID 10560640
2-octan-3-ylsulfanylacetic acid
CID 146585944
3-dodecan-3-ylsulfanylpropanoic acid
CID 150693246
acetic acid;decan-3-amine
CID 87798591
2-aminohexadecanoic acid;azane
CID 175267671

Frequently Asked Questions

What is the IUPAC name of S-hexadecan-3-yl (2S)-2-aminopropanethioate?
The IUPAC name of S-hexadecan-3-yl (2S)-2-aminopropanethioate (CID 57151593) is S-hexadecan-3-yl (2S)-2-aminopropanethioate.
What is the SMILES notation for S-hexadecan-3-yl (2S)-2-aminopropanethioate?
The canonical SMILES for S-hexadecan-3-yl (2S)-2-aminopropanethioate is CCCCCCCCCCCCCC(CC)SC(=O)[C@H](C)N.
What is the InChIKey of S-hexadecan-3-yl (2S)-2-aminopropanethioate?
The InChIKey is CXONRSHTPQZFPT-ZENAZSQFSA-N. The full InChI is InChI=1S/C19H39NOS/c1-4-6-7-8-9-10-11-12-13-14-15-16-18(5-2)22-19(21)17(3)20/h17-18H,4-16,20H2,1-3H3/t17-,18?/m0/s1.
What are the key properties of S-hexadecan-3-yl (2S)-2-aminopropanethioate?
S-hexadecan-3-yl (2S)-2-aminopropanethioate has a molecular weight of 329.59 g/mol, XLogP of 6.07, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-hexadecan-3-yl (2S)-2-aminopropanethioate is sourced from PubChem (CID 57151593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).