2-(1,4,7,10-tetrazacyclododec-1-yl)ethanethiol

C10H24N4S — CID 101170212

IUPAC2-(1,4,7,10-tetrazacyclododec-1-yl)ethanethiol
SMILESSCCN1CCNCCNCCNCC1
InChIInChI=1S/C10H24N4S/c15-10-9-14-7-5-12-3-1-11-2-4-13-6-8-14/h11-13,15H,1-10H2
InChIKeySUQDKDOFJWOPTG-UHFFFAOYSA-N
MW232.40 g/mol
LogP-1.00
Rot. Bonds2

About 2-(1,4,7,10-tetrazacyclododec-1-yl)ethanethiol

2-(1,4,7,10-tetrazacyclododec-1-yl)ethanethiol (PubChem CID 101170212) has the molecular formula C10H24N4S and a molecular weight of 232.40 g/mol. Its IUPAC name is 2-(1,4,7,10-tetrazacyclododec-1-yl)ethanethiol.

Molecular Properties

Compound Name2-(1,4,7,10-tetrazacyclododec-1-yl)ethanethiol
PubChem CID101170212
Molecular FormulaC10H24N4S
Molecular Weight232.40 g/mol
Exact Mass232.17
IUPAC Name2-(1,4,7,10-tetrazacyclododec-1-yl)ethanethiol
SMILESSCCN1CCNCCNCCNCC1
InChIInChI=1S/C10H24N4S/c15-10-9-14-7-5-12-3-1-11-2-4-13-6-8-14/h11-13,15H,1-10H2
InChIKeySUQDKDOFJWOPTG-UHFFFAOYSA-N
XLogP-1.00
TPSA39.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.40
LogP ≤ 5-1.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-(1,4,7,10-tetrazacyclododec-1-yl)ethanethiol?
The IUPAC name of 2-(1,4,7,10-tetrazacyclododec-1-yl)ethanethiol (CID 101170212) is 2-(1,4,7,10-tetrazacyclododec-1-yl)ethanethiol.
What is the SMILES notation for 2-(1,4,7,10-tetrazacyclododec-1-yl)ethanethiol?
The canonical SMILES for 2-(1,4,7,10-tetrazacyclododec-1-yl)ethanethiol is SCCN1CCNCCNCCNCC1.
What is the InChIKey of 2-(1,4,7,10-tetrazacyclododec-1-yl)ethanethiol?
The InChIKey is SUQDKDOFJWOPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H24N4S/c15-10-9-14-7-5-12-3-1-11-2-4-13-6-8-14/h11-13,15H,1-10H2.
What are the key properties of 2-(1,4,7,10-tetrazacyclododec-1-yl)ethanethiol?
2-(1,4,7,10-tetrazacyclododec-1-yl)ethanethiol has a molecular weight of 232.40 g/mol, XLogP of -1.00, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4,7,10-tetrazacyclododec-1-yl)ethanethiol is sourced from PubChem (CID 101170212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).