O-(1-aminopropan-2-yl) hexadecanethioate

C19H39NOS — CID 87966960

IUPACO-(1-aminopropan-2-yl) hexadecanethioate
SMILESCCCCCCCCCCCCCCCC(=S)OC(C)CN
InChIInChI=1S/C19H39NOS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(22)21-18(2)17-20/h18H,3-17,20H2,1-2H3
InChIKeyNDMVANRIMKDJBK-UHFFFAOYSA-N
MW329.59 g/mol
LogP6.16
Rot. Bonds16

About O-(1-aminopropan-2-yl) hexadecanethioate

O-(1-aminopropan-2-yl) hexadecanethioate (PubChem CID 87966960) has the molecular formula C19H39NOS and a molecular weight of 329.59 g/mol. Its IUPAC name is O-(1-aminopropan-2-yl) hexadecanethioate.

Molecular Properties

Compound NameO-(1-aminopropan-2-yl) hexadecanethioate
PubChem CID87966960
Molecular FormulaC19H39NOS
Molecular Weight329.59 g/mol
Exact Mass329.28
IUPAC NameO-(1-aminopropan-2-yl) hexadecanethioate
SMILESCCCCCCCCCCCCCCCC(=S)OC(C)CN
InChIInChI=1S/C19H39NOS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(22)21-18(2)17-20/h18H,3-17,20H2,1-2H3
InChIKeyNDMVANRIMKDJBK-UHFFFAOYSA-N
XLogP6.16
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.59
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

O-hexan-2-yl octanethioate
CID 90473482
O-[2,3-di(hexadecanethioyloxy)propyl] hexadecanethioate
CID 11766104
O-ethyl nonanethioate
CID 54419775
O-dodecyl heptanethioate
CID 140990759
octadecane-9,10-dithione
CID 118647989
O-propyl hexanethioate
CID 139806160
O-[3-heptadecanethioyloxy-2,2-bis(heptadecanethioyloxymethyl)propyl] heptadecanethioate
CID 19990199
O-heptadecyl pentanethioate
CID 139806129
2-methyldecane-3-thione
CID 57032635
O-[2,2-bis(nonadecanethioyloxymethyl)butyl] nonadecanethioate
CID 88760902
N-[(2R)-1-aminopropan-2-yl]nonanamide
CID 104873041
O-ethenyl hexacosanethioate
CID 139759162

Frequently Asked Questions

What is the IUPAC name of O-(1-aminopropan-2-yl) hexadecanethioate?
The IUPAC name of O-(1-aminopropan-2-yl) hexadecanethioate (CID 87966960) is O-(1-aminopropan-2-yl) hexadecanethioate.
What is the SMILES notation for O-(1-aminopropan-2-yl) hexadecanethioate?
The canonical SMILES for O-(1-aminopropan-2-yl) hexadecanethioate is CCCCCCCCCCCCCCCC(=S)OC(C)CN.
What is the InChIKey of O-(1-aminopropan-2-yl) hexadecanethioate?
The InChIKey is NDMVANRIMKDJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39NOS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(22)21-18(2)17-20/h18H,3-17,20H2,1-2H3.
What are the key properties of O-(1-aminopropan-2-yl) hexadecanethioate?
O-(1-aminopropan-2-yl) hexadecanethioate has a molecular weight of 329.59 g/mol, XLogP of 6.16, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(1-aminopropan-2-yl) hexadecanethioate is sourced from PubChem (CID 87966960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).