1-[3,5-bis(2-sulfanylacetyl)-1,3,5-triazinan-1-yl]-2-sulfanylethanone

C9H15N3O3S3 — CID 172877929

IUPAC1-[3,5-bis(2-sulfanylacetyl)-1,3,5-triazinan-1-yl]-2-sulfanylethanone
SMILESO=C(CS)N1CN(C(=O)CS)CN(C(=O)CS)C1
InChIInChI=1S/C9H15N3O3S3/c13-7(1-16)10-4-11(8(14)2-17)6-12(5-10)9(15)3-18/h16-18H,1-6H2
InChIKeyGGRNFQFCCXCJJV-UHFFFAOYSA-N
MW309.44 g/mol
LogP-0.85
Rot. Bonds3

About 1-[3,5-bis(2-sulfanylacetyl)-1,3,5-triazinan-1-yl]-2-sulfanylethanone

1-[3,5-bis(2-sulfanylacetyl)-1,3,5-triazinan-1-yl]-2-sulfanylethanone (PubChem CID 172877929) has the molecular formula C9H15N3O3S3 and a molecular weight of 309.44 g/mol. Its IUPAC name is 1-[3,5-bis(2-sulfanylacetyl)-1,3,5-triazinan-1-yl]-2-sulfanylethanone.

Molecular Properties

Compound Name1-[3,5-bis(2-sulfanylacetyl)-1,3,5-triazinan-1-yl]-2-sulfanylethanone
PubChem CID172877929
Molecular FormulaC9H15N3O3S3
Molecular Weight309.44 g/mol
Exact Mass309.03
IUPAC Name1-[3,5-bis(2-sulfanylacetyl)-1,3,5-triazinan-1-yl]-2-sulfanylethanone
SMILESO=C(CS)N1CN(C(=O)CS)CN(C(=O)CS)C1
InChIInChI=1S/C9H15N3O3S3/c13-7(1-16)10-4-11(8(14)2-17)6-12(5-10)9(15)3-18/h16-18H,1-6H2
InChIKeyGGRNFQFCCXCJJV-UHFFFAOYSA-N
XLogP-0.85
TPSA60.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[3,5-bis(3-sulfanylpropanoyl)-1,3,5-triazinan-1-yl]-3-sulfanylpropan-1-one
CID 72716059
1-(4-hydroxy-3-methylpiperidin-1-yl)-2-sulfanylethanone
CID 114683823
CID 178116967
CID 178116967
1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-sulfanylethanone
CID 79925171
3-prop-2-enoyl-5-(3-sulfanylpropanoyl)-1,3,5-triazinane-1-carbaldehyde
CID 123691642
1-[3,5-di(butanoyl)-1,3,5-triazinan-1-yl]pentan-1-one;ethane;propane
CID 176917954
1-(2-methylpiperidin-1-yl)-2-sulfanylethanone
CID 60650037
2-hydroxy-1-[4-(sulfanylmethyl)piperazin-1-yl]ethanone
CID 145342591
cobalt;2-sulfanylacetic acid
CID 88801503
manganese;2-sulfanylacetic acid
CID 175094975
ethane;methane;1-(3-propan-2-yl-1,3-diazetidin-1-yl)propan-1-one
CID 159534775
ethane-1,2-dithiol;bis(2-sulfanylacetic acid)
CID 19352306

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(2-sulfanylacetyl)-1,3,5-triazinan-1-yl]-2-sulfanylethanone?
The IUPAC name of 1-[3,5-bis(2-sulfanylacetyl)-1,3,5-triazinan-1-yl]-2-sulfanylethanone (CID 172877929) is 1-[3,5-bis(2-sulfanylacetyl)-1,3,5-triazinan-1-yl]-2-sulfanylethanone.
What is the SMILES notation for 1-[3,5-bis(2-sulfanylacetyl)-1,3,5-triazinan-1-yl]-2-sulfanylethanone?
The canonical SMILES for 1-[3,5-bis(2-sulfanylacetyl)-1,3,5-triazinan-1-yl]-2-sulfanylethanone is O=C(CS)N1CN(C(=O)CS)CN(C(=O)CS)C1.
What is the InChIKey of 1-[3,5-bis(2-sulfanylacetyl)-1,3,5-triazinan-1-yl]-2-sulfanylethanone?
The InChIKey is GGRNFQFCCXCJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3S3/c13-7(1-16)10-4-11(8(14)2-17)6-12(5-10)9(15)3-18/h16-18H,1-6H2.
What are the key properties of 1-[3,5-bis(2-sulfanylacetyl)-1,3,5-triazinan-1-yl]-2-sulfanylethanone?
1-[3,5-bis(2-sulfanylacetyl)-1,3,5-triazinan-1-yl]-2-sulfanylethanone has a molecular weight of 309.44 g/mol, XLogP of -0.85, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(2-sulfanylacetyl)-1,3,5-triazinan-1-yl]-2-sulfanylethanone is sourced from PubChem (CID 172877929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).