2-[[3-methylidene-2-[(2-sulfanylethylamino)methyl]cycloheptyl]methylamino]ethanethiol

C14H28N2S2 — CID 137467601

IUPAC2-[[3-methylidene-2-[(2-sulfanylethylamino)methyl]cycloheptyl]methylamino]ethanethiol
SMILESC=C1CCCCC(CNCCS)C1CNCCS
InChIInChI=1S/C14H28N2S2/c1-12-4-2-3-5-13(10-15-6-8-17)14(12)11-16-7-9-18/h13-18H,1-11H2
InChIKeyQBXFHODGYRXSEB-UHFFFAOYSA-N
MW288.53 g/mol
LogP2.39
Rot. Bonds8

About 2-[[3-methylidene-2-[(2-sulfanylethylamino)methyl]cycloheptyl]methylamino]ethanethiol

2-[[3-methylidene-2-[(2-sulfanylethylamino)methyl]cycloheptyl]methylamino]ethanethiol (PubChem CID 137467601) has the molecular formula C14H28N2S2 and a molecular weight of 288.53 g/mol. Its IUPAC name is 2-[[3-methylidene-2-[(2-sulfanylethylamino)methyl]cycloheptyl]methylamino]ethanethiol.

Molecular Properties

Compound Name2-[[3-methylidene-2-[(2-sulfanylethylamino)methyl]cycloheptyl]methylamino]ethanethiol
PubChem CID137467601
Molecular FormulaC14H28N2S2
Molecular Weight288.53 g/mol
Exact Mass288.17
IUPAC Name2-[[3-methylidene-2-[(2-sulfanylethylamino)methyl]cycloheptyl]methylamino]ethanethiol
SMILESC=C1CCCCC(CNCCS)C1CNCCS
InChIInChI=1S/C14H28N2S2/c1-12-4-2-3-5-13(10-15-6-8-17)14(12)11-16-7-9-18/h13-18H,1-11H2
InChIKeyQBXFHODGYRXSEB-UHFFFAOYSA-N
XLogP2.39
TPSA24.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.53
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-methylidene-2-[(2-sulfanylethylamino)methyl]cycloheptyl]methylamino]ethanethiol?
The IUPAC name of 2-[[3-methylidene-2-[(2-sulfanylethylamino)methyl]cycloheptyl]methylamino]ethanethiol (CID 137467601) is 2-[[3-methylidene-2-[(2-sulfanylethylamino)methyl]cycloheptyl]methylamino]ethanethiol.
What is the SMILES notation for 2-[[3-methylidene-2-[(2-sulfanylethylamino)methyl]cycloheptyl]methylamino]ethanethiol?
The canonical SMILES for 2-[[3-methylidene-2-[(2-sulfanylethylamino)methyl]cycloheptyl]methylamino]ethanethiol is C=C1CCCCC(CNCCS)C1CNCCS.
What is the InChIKey of 2-[[3-methylidene-2-[(2-sulfanylethylamino)methyl]cycloheptyl]methylamino]ethanethiol?
The InChIKey is QBXFHODGYRXSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2S2/c1-12-4-2-3-5-13(10-15-6-8-17)14(12)11-16-7-9-18/h13-18H,1-11H2.
What are the key properties of 2-[[3-methylidene-2-[(2-sulfanylethylamino)methyl]cycloheptyl]methylamino]ethanethiol?
2-[[3-methylidene-2-[(2-sulfanylethylamino)methyl]cycloheptyl]methylamino]ethanethiol has a molecular weight of 288.53 g/mol, XLogP of 2.39, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methylidene-2-[(2-sulfanylethylamino)methyl]cycloheptyl]methylamino]ethanethiol is sourced from PubChem (CID 137467601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).