1-(1,4,7,10-tetrazacyclododec-1-yl)ethanethiol

C10H24N4S — CID 134260983

IUPAC1-(1,4,7,10-tetrazacyclododec-1-yl)ethanethiol
SMILESCC(S)N1CCNCCNCCNCC1
InChIInChI=1S/C10H24N4S/c1-10(15)14-8-6-12-4-2-11-3-5-13-7-9-14/h10-13,15H,2-9H2,1H3
InChIKeyXSOZQWSLXLBNHQ-UHFFFAOYSA-N
MW232.40 g/mol
LogP-0.65
Rot. Bonds1

About 1-(1,4,7,10-tetrazacyclododec-1-yl)ethanethiol

1-(1,4,7,10-tetrazacyclododec-1-yl)ethanethiol (PubChem CID 134260983) has the molecular formula C10H24N4S and a molecular weight of 232.40 g/mol. Its IUPAC name is 1-(1,4,7,10-tetrazacyclododec-1-yl)ethanethiol.

Molecular Properties

Compound Name1-(1,4,7,10-tetrazacyclododec-1-yl)ethanethiol
PubChem CID134260983
Molecular FormulaC10H24N4S
Molecular Weight232.40 g/mol
Exact Mass232.17
IUPAC Name1-(1,4,7,10-tetrazacyclododec-1-yl)ethanethiol
SMILESCC(S)N1CCNCCNCCNCC1
InChIInChI=1S/C10H24N4S/c1-10(15)14-8-6-12-4-2-11-3-5-13-7-9-14/h10-13,15H,2-9H2,1H3
InChIKeyXSOZQWSLXLBNHQ-UHFFFAOYSA-N
XLogP-0.65
TPSA39.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.40
LogP ≤ 5-0.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(1,4,7,10-tetrazacyclododec-1-yl)ethanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,4,7,10-tetrazacyclododec-1-yl)ethanethiol?
The IUPAC name of 1-(1,4,7,10-tetrazacyclododec-1-yl)ethanethiol (CID 134260983) is 1-(1,4,7,10-tetrazacyclododec-1-yl)ethanethiol.
What is the SMILES notation for 1-(1,4,7,10-tetrazacyclododec-1-yl)ethanethiol?
The canonical SMILES for 1-(1,4,7,10-tetrazacyclododec-1-yl)ethanethiol is CC(S)N1CCNCCNCCNCC1.
What is the InChIKey of 1-(1,4,7,10-tetrazacyclododec-1-yl)ethanethiol?
The InChIKey is XSOZQWSLXLBNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H24N4S/c1-10(15)14-8-6-12-4-2-11-3-5-13-7-9-14/h10-13,15H,2-9H2,1H3.
What are the key properties of 1-(1,4,7,10-tetrazacyclododec-1-yl)ethanethiol?
1-(1,4,7,10-tetrazacyclododec-1-yl)ethanethiol has a molecular weight of 232.40 g/mol, XLogP of -0.65, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4,7,10-tetrazacyclododec-1-yl)ethanethiol is sourced from PubChem (CID 134260983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).