S-(2-acetamidoethyl) 8-(methoxycarbonylamino)octanethioate

C14H26N2O4S — CID 123548904

IUPACS-(2-acetamidoethyl) 8-(methoxycarbonylamino)octanethioate
SMILESCOC(=O)NCCCCCCCC(=O)SCCNC(C)=O
InChIInChI=1S/C14H26N2O4S/c1-12(17)15-10-11-21-13(18)8-6-4-3-5-7-9-16-14(19)20-2/h3-11H2,1-2H3,(H,15,17)(H,16,19)
InChIKeyQIDYQZJHJFKXEN-UHFFFAOYSA-N
MW318.44 g/mol
LogP2.08
Rot. Bonds11

About S-(2-acetamidoethyl) 8-(methoxycarbonylamino)octanethioate

S-(2-acetamidoethyl) 8-(methoxycarbonylamino)octanethioate (PubChem CID 123548904) has the molecular formula C14H26N2O4S and a molecular weight of 318.44 g/mol. Its IUPAC name is S-(2-acetamidoethyl) 8-(methoxycarbonylamino)octanethioate.

Molecular Properties

Compound NameS-(2-acetamidoethyl) 8-(methoxycarbonylamino)octanethioate
PubChem CID123548904
Molecular FormulaC14H26N2O4S
Molecular Weight318.44 g/mol
Exact Mass318.16
IUPAC NameS-(2-acetamidoethyl) 8-(methoxycarbonylamino)octanethioate
SMILESCOC(=O)NCCCCCCCC(=O)SCCNC(C)=O
InChIInChI=1S/C14H26N2O4S/c1-12(17)15-10-11-21-13(18)8-6-4-3-5-7-9-16-14(19)20-2/h3-11H2,1-2H3,(H,15,17)(H,16,19)
InChIKeyQIDYQZJHJFKXEN-UHFFFAOYSA-N
XLogP2.08
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-acetamidoethyl) 8-aminooctanethioate
CID 155119307
S-(2-acetamidoethyl) 5-oxohexanethioate
CID 125498006
methyl N-[10-(methoxycarbonylamino)decyl]carbamate
CID 54285968
methyl N-[4-(methoxycarbonylamino)butyl]carbamate
CID 2255932
6-(methoxycarbonylamino)hexanoic acid
CID 22382374
S-[2-(prop-2-enoxycarbonylamino)ethyl] 3-acetamidopropanethioate
CID 134297811
N-(8-oxononyl)acetamide
CID 58114719
methyl N-(4-methylsulfanylbutyl)carbamate
CID 115637048
methyl N-nonylcarbamate
CID 5102101
methyl N-[12-(methylamino)dodecyl]carbamate
CID 158871093
S-(2-acetamidoethyl) (213C)ethanethioate
CID 46188004
formic acid;methyl 7-acetamidoheptanoate
CID 145029854

Frequently Asked Questions

What is the IUPAC name of S-(2-acetamidoethyl) 8-(methoxycarbonylamino)octanethioate?
The IUPAC name of S-(2-acetamidoethyl) 8-(methoxycarbonylamino)octanethioate (CID 123548904) is S-(2-acetamidoethyl) 8-(methoxycarbonylamino)octanethioate.
What is the SMILES notation for S-(2-acetamidoethyl) 8-(methoxycarbonylamino)octanethioate?
The canonical SMILES for S-(2-acetamidoethyl) 8-(methoxycarbonylamino)octanethioate is COC(=O)NCCCCCCCC(=O)SCCNC(C)=O.
What is the InChIKey of S-(2-acetamidoethyl) 8-(methoxycarbonylamino)octanethioate?
The InChIKey is QIDYQZJHJFKXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4S/c1-12(17)15-10-11-21-13(18)8-6-4-3-5-7-9-16-14(19)20-2/h3-11H2,1-2H3,(H,15,17)(H,16,19).
What are the key properties of S-(2-acetamidoethyl) 8-(methoxycarbonylamino)octanethioate?
S-(2-acetamidoethyl) 8-(methoxycarbonylamino)octanethioate has a molecular weight of 318.44 g/mol, XLogP of 2.08, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetamidoethyl) 8-(methoxycarbonylamino)octanethioate is sourced from PubChem (CID 123548904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).