2-[4,7-bis(2-sulfanylethyl)-1,4,7-triazonan-1-yl]ethanethiol

C12H27N3S3 — CID 15299440

IUPAC2-[4,7-bis(2-sulfanylethyl)-1,4,7-triazonan-1-yl]ethanethiol
SMILESSCCN1CCN(CCS)CCN(CCS)CC1
InChIInChI=1S/C12H27N3S3/c16-10-7-13-1-2-14(8-11-17)5-6-15(4-3-13)9-12-18/h16-18H,1-12H2
InChIKeyFQVAEMASBCTTJN-UHFFFAOYSA-N
MW309.57 g/mol
LogP0.70
Rot. Bonds6

About 2-[4,7-bis(2-sulfanylethyl)-1,4,7-triazonan-1-yl]ethanethiol

2-[4,7-bis(2-sulfanylethyl)-1,4,7-triazonan-1-yl]ethanethiol (PubChem CID 15299440) has the molecular formula C12H27N3S3 and a molecular weight of 309.57 g/mol. Its IUPAC name is 2-[4,7-bis(2-sulfanylethyl)-1,4,7-triazonan-1-yl]ethanethiol.

Molecular Properties

Compound Name2-[4,7-bis(2-sulfanylethyl)-1,4,7-triazonan-1-yl]ethanethiol
PubChem CID15299440
Molecular FormulaC12H27N3S3
Molecular Weight309.57 g/mol
Exact Mass309.14
IUPAC Name2-[4,7-bis(2-sulfanylethyl)-1,4,7-triazonan-1-yl]ethanethiol
SMILESSCCN1CCN(CCS)CCN(CCS)CC1
InChIInChI=1S/C12H27N3S3/c16-10-7-13-1-2-14(8-11-17)5-6-15(4-3-13)9-12-18/h16-18H,1-12H2
InChIKeyFQVAEMASBCTTJN-UHFFFAOYSA-N
XLogP0.70
TPSA9.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.57
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(2-sulfanylethyl)-1,4,7-triazonan-1-yl]ethanethiol?
The IUPAC name of 2-[4,7-bis(2-sulfanylethyl)-1,4,7-triazonan-1-yl]ethanethiol (CID 15299440) is 2-[4,7-bis(2-sulfanylethyl)-1,4,7-triazonan-1-yl]ethanethiol.
What is the SMILES notation for 2-[4,7-bis(2-sulfanylethyl)-1,4,7-triazonan-1-yl]ethanethiol?
The canonical SMILES for 2-[4,7-bis(2-sulfanylethyl)-1,4,7-triazonan-1-yl]ethanethiol is SCCN1CCN(CCS)CCN(CCS)CC1.
What is the InChIKey of 2-[4,7-bis(2-sulfanylethyl)-1,4,7-triazonan-1-yl]ethanethiol?
The InChIKey is FQVAEMASBCTTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3S3/c16-10-7-13-1-2-14(8-11-17)5-6-15(4-3-13)9-12-18/h16-18H,1-12H2.
What are the key properties of 2-[4,7-bis(2-sulfanylethyl)-1,4,7-triazonan-1-yl]ethanethiol?
2-[4,7-bis(2-sulfanylethyl)-1,4,7-triazonan-1-yl]ethanethiol has a molecular weight of 309.57 g/mol, XLogP of 0.70, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(2-sulfanylethyl)-1,4,7-triazonan-1-yl]ethanethiol is sourced from PubChem (CID 15299440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).