N-[[2-(acetamidomethylsulfanyl)-3-hydroxypropyl]sulfanylmethyl]acetamide

C9H18N2O3S2 — CID 24832281

IUPACN-[[2-(acetamidomethylsulfanyl)-3-hydroxypropyl]sulfanylmethyl]acetamide
SMILESCC(=O)NCSCC(CO)SCNC(C)=O
InChIInChI=1S/C9H18N2O3S2/c1-7(13)10-5-15-4-9(3-12)16-6-11-8(2)14/h9,12H,3-6H2,1-2H3,(H,10,13)(H,11,14)
InChIKeyLXAVMJJFGNIHKE-UHFFFAOYSA-N
MW266.39 g/mol
LogP0.00
Rot. Bonds8

About N-[[2-(acetamidomethylsulfanyl)-3-hydroxypropyl]sulfanylmethyl]acetamide

N-[[2-(acetamidomethylsulfanyl)-3-hydroxypropyl]sulfanylmethyl]acetamide (PubChem CID 24832281) has the molecular formula C9H18N2O3S2 and a molecular weight of 266.39 g/mol. Its IUPAC name is N-[[2-(acetamidomethylsulfanyl)-3-hydroxypropyl]sulfanylmethyl]acetamide.

Molecular Properties

Compound NameN-[[2-(acetamidomethylsulfanyl)-3-hydroxypropyl]sulfanylmethyl]acetamide
PubChem CID24832281
Molecular FormulaC9H18N2O3S2
Molecular Weight266.39 g/mol
Exact Mass266.08
IUPAC NameN-[[2-(acetamidomethylsulfanyl)-3-hydroxypropyl]sulfanylmethyl]acetamide
SMILESCC(=O)NCSCC(CO)SCNC(C)=O
InChIInChI=1S/C9H18N2O3S2/c1-7(13)10-5-15-4-9(3-12)16-6-11-8(2)14/h9,12H,3-6H2,1-2H3,(H,10,13)(H,11,14)
InChIKeyLXAVMJJFGNIHKE-UHFFFAOYSA-N
XLogP0.00
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-[[2-(acetamidomethylsulfanyl)-3-hydroxypropyl]sulfanylmethyl]acetamide?
The IUPAC name of N-[[2-(acetamidomethylsulfanyl)-3-hydroxypropyl]sulfanylmethyl]acetamide (CID 24832281) is N-[[2-(acetamidomethylsulfanyl)-3-hydroxypropyl]sulfanylmethyl]acetamide.
What is the SMILES notation for N-[[2-(acetamidomethylsulfanyl)-3-hydroxypropyl]sulfanylmethyl]acetamide?
The canonical SMILES for N-[[2-(acetamidomethylsulfanyl)-3-hydroxypropyl]sulfanylmethyl]acetamide is CC(=O)NCSCC(CO)SCNC(C)=O.
What is the InChIKey of N-[[2-(acetamidomethylsulfanyl)-3-hydroxypropyl]sulfanylmethyl]acetamide?
The InChIKey is LXAVMJJFGNIHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3S2/c1-7(13)10-5-15-4-9(3-12)16-6-11-8(2)14/h9,12H,3-6H2,1-2H3,(H,10,13)(H,11,14).
What are the key properties of N-[[2-(acetamidomethylsulfanyl)-3-hydroxypropyl]sulfanylmethyl]acetamide?
N-[[2-(acetamidomethylsulfanyl)-3-hydroxypropyl]sulfanylmethyl]acetamide has a molecular weight of 266.39 g/mol, XLogP of 0.00, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(acetamidomethylsulfanyl)-3-hydroxypropyl]sulfanylmethyl]acetamide is sourced from PubChem (CID 24832281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).