1-[3,5-bis(3-sulfanylpropanoyl)-1,3,5-triazinan-1-yl]-3-sulfanylpropan-1-one

C12H21N3O3S3 — CID 72716059

IUPAC1-[3,5-bis(3-sulfanylpropanoyl)-1,3,5-triazinan-1-yl]-3-sulfanylpropan-1-one
SMILESO=C(CCS)N1CN(C(=O)CCS)CN(C(=O)CCS)C1
InChIInChI=1S/C12H21N3O3S3/c16-10(1-4-19)13-7-14(11(17)2-5-20)9-15(8-13)12(18)3-6-21/h19-21H,1-9H2
InChIKeyMCZUOUSQAMYRMN-UHFFFAOYSA-N
MW351.52 g/mol
LogP0.32
Rot. Bonds6

About 1-[3,5-bis(3-sulfanylpropanoyl)-1,3,5-triazinan-1-yl]-3-sulfanylpropan-1-one

1-[3,5-bis(3-sulfanylpropanoyl)-1,3,5-triazinan-1-yl]-3-sulfanylpropan-1-one (PubChem CID 72716059) has the molecular formula C12H21N3O3S3 and a molecular weight of 351.52 g/mol. Its IUPAC name is 1-[3,5-bis(3-sulfanylpropanoyl)-1,3,5-triazinan-1-yl]-3-sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[3,5-bis(3-sulfanylpropanoyl)-1,3,5-triazinan-1-yl]-3-sulfanylpropan-1-one
PubChem CID72716059
Molecular FormulaC12H21N3O3S3
Molecular Weight351.52 g/mol
Exact Mass351.07
IUPAC Name1-[3,5-bis(3-sulfanylpropanoyl)-1,3,5-triazinan-1-yl]-3-sulfanylpropan-1-one
SMILESO=C(CCS)N1CN(C(=O)CCS)CN(C(=O)CCS)C1
InChIInChI=1S/C12H21N3O3S3/c16-10(1-4-19)13-7-14(11(17)2-5-20)9-15(8-13)12(18)3-6-21/h19-21H,1-9H2
InChIKeyMCZUOUSQAMYRMN-UHFFFAOYSA-N
XLogP0.32
TPSA60.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 50.32
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(2-sulfanylacetyl)-1,3,5-triazinan-1-yl]-2-sulfanylethanone
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3-prop-2-enoyl-5-(3-sulfanylpropanoyl)-1,3,5-triazinane-1-carbaldehyde
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1-(3-hydroxypyrrolidin-1-yl)-3-sulfanylpropan-1-one
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3-sulfanyl-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one
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1-methyl-4-(3-sulfanylpropanoyl)-1,4-diazepan-2-one
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1-[3,5-di(butanoyl)-1,3,5-triazinan-1-yl]pentan-1-one;ethane;propane
CID 176917954
1-[3-(methylaminomethyl)piperidin-1-yl]-3-sulfanylpropan-1-one
CID 107024102
1-(3-ethoxypiperidin-1-yl)-3-sulfanylpropan-1-one
CID 107026169

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(3-sulfanylpropanoyl)-1,3,5-triazinan-1-yl]-3-sulfanylpropan-1-one?
The IUPAC name of 1-[3,5-bis(3-sulfanylpropanoyl)-1,3,5-triazinan-1-yl]-3-sulfanylpropan-1-one (CID 72716059) is 1-[3,5-bis(3-sulfanylpropanoyl)-1,3,5-triazinan-1-yl]-3-sulfanylpropan-1-one.
What is the SMILES notation for 1-[3,5-bis(3-sulfanylpropanoyl)-1,3,5-triazinan-1-yl]-3-sulfanylpropan-1-one?
The canonical SMILES for 1-[3,5-bis(3-sulfanylpropanoyl)-1,3,5-triazinan-1-yl]-3-sulfanylpropan-1-one is O=C(CCS)N1CN(C(=O)CCS)CN(C(=O)CCS)C1.
What is the InChIKey of 1-[3,5-bis(3-sulfanylpropanoyl)-1,3,5-triazinan-1-yl]-3-sulfanylpropan-1-one?
The InChIKey is MCZUOUSQAMYRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S3/c16-10(1-4-19)13-7-14(11(17)2-5-20)9-15(8-13)12(18)3-6-21/h19-21H,1-9H2.
What are the key properties of 1-[3,5-bis(3-sulfanylpropanoyl)-1,3,5-triazinan-1-yl]-3-sulfanylpropan-1-one?
1-[3,5-bis(3-sulfanylpropanoyl)-1,3,5-triazinan-1-yl]-3-sulfanylpropan-1-one has a molecular weight of 351.52 g/mol, XLogP of 0.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(3-sulfanylpropanoyl)-1,3,5-triazinan-1-yl]-3-sulfanylpropan-1-one is sourced from PubChem (CID 72716059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).