(4-cyclooctylimidazolidin-4-yl)methanethiol

C12H24N2S — CID 163904814

IUPAC(4-cyclooctylimidazolidin-4-yl)methanethiol
SMILESSCC1(C2CCCCCCC2)CNCN1
InChIInChI=1S/C12H24N2S/c15-9-12(8-13-10-14-12)11-6-4-2-1-3-5-7-11/h11,13-15H,1-10H2
InChIKeyQMZZCJWZWZKZQH-UHFFFAOYSA-N
MW228.40 g/mol
LogP2.17
Rot. Bonds2

About (4-cyclooctylimidazolidin-4-yl)methanethiol

(4-cyclooctylimidazolidin-4-yl)methanethiol (PubChem CID 163904814) has the molecular formula C12H24N2S and a molecular weight of 228.40 g/mol. Its IUPAC name is (4-cyclooctylimidazolidin-4-yl)methanethiol.

Molecular Properties

Compound Name(4-cyclooctylimidazolidin-4-yl)methanethiol
PubChem CID163904814
Molecular FormulaC12H24N2S
Molecular Weight228.40 g/mol
Exact Mass228.17
IUPAC Name(4-cyclooctylimidazolidin-4-yl)methanethiol
SMILESSCC1(C2CCCCCCC2)CNCN1
InChIInChI=1S/C12H24N2S/c15-9-12(8-13-10-14-12)11-6-4-2-1-3-5-7-11/h11,13-15H,1-10H2
InChIKeyQMZZCJWZWZKZQH-UHFFFAOYSA-N
XLogP2.17
TPSA24.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.40
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (4-cyclooctylimidazolidin-4-yl)methanethiol?
The IUPAC name of (4-cyclooctylimidazolidin-4-yl)methanethiol (CID 163904814) is (4-cyclooctylimidazolidin-4-yl)methanethiol.
What is the SMILES notation for (4-cyclooctylimidazolidin-4-yl)methanethiol?
The canonical SMILES for (4-cyclooctylimidazolidin-4-yl)methanethiol is SCC1(C2CCCCCCC2)CNCN1.
What is the InChIKey of (4-cyclooctylimidazolidin-4-yl)methanethiol?
The InChIKey is QMZZCJWZWZKZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2S/c15-9-12(8-13-10-14-12)11-6-4-2-1-3-5-7-11/h11,13-15H,1-10H2.
What are the key properties of (4-cyclooctylimidazolidin-4-yl)methanethiol?
(4-cyclooctylimidazolidin-4-yl)methanethiol has a molecular weight of 228.40 g/mol, XLogP of 2.17, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclooctylimidazolidin-4-yl)methanethiol is sourced from PubChem (CID 163904814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).