(2,6-dimethyl-3-methylidenecyclooctyl)-[(7-methyl-2-propylnonyl)amino]methanethiol

C25H49NS — CID 138564200

IUPAC(2,6-dimethyl-3-methylidenecyclooctyl)-[(7-methyl-2-propylnonyl)amino]methanethiol
SMILESC=C1CCC(C)CCC(C(S)NCC(CCC)CCCCC(C)CC)C1C
InChIInChI=1S/C25H49NS/c1-7-11-23(13-10-9-12-19(3)8-2)18-26-25(27)24-17-15-20(4)14-16-21(5)22(24)6/h19-20,22-27H,5,7-18H2,1-4,6H3
InChIKeyACEDDPHLJDAHOD-UHFFFAOYSA-N
MW395.74 g/mol
LogP7.87
Rot. Bonds12

About (2,6-dimethyl-3-methylidenecyclooctyl)-[(7-methyl-2-propylnonyl)amino]methanethiol

(2,6-dimethyl-3-methylidenecyclooctyl)-[(7-methyl-2-propylnonyl)amino]methanethiol (PubChem CID 138564200) has the molecular formula C25H49NS and a molecular weight of 395.74 g/mol. Its IUPAC name is (2,6-dimethyl-3-methylidenecyclooctyl)-[(7-methyl-2-propylnonyl)amino]methanethiol.

Molecular Properties

Compound Name(2,6-dimethyl-3-methylidenecyclooctyl)-[(7-methyl-2-propylnonyl)amino]methanethiol
PubChem CID138564200
Molecular FormulaC25H49NS
Molecular Weight395.74 g/mol
Exact Mass395.36
IUPAC Name(2,6-dimethyl-3-methylidenecyclooctyl)-[(7-methyl-2-propylnonyl)amino]methanethiol
SMILESC=C1CCC(C)CCC(C(S)NCC(CCC)CCCCC(C)CC)C1C
InChIInChI=1S/C25H49NS/c1-7-11-23(13-10-9-12-19(3)8-2)18-26-25(27)24-17-15-20(4)14-16-21(5)22(24)6/h19-20,22-27H,5,7-18H2,1-4,6H3
InChIKeyACEDDPHLJDAHOD-UHFFFAOYSA-N
XLogP7.87
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.74
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2,6-dimethyl-3-methylidenecyclooctyl)-[(7-methyl-2-propylnonyl)amino]methanethiol with MolForge

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Related Compounds

3-Ethenyl-7-(methylaminomethyl)-2-(2-methylpropyl)-2-propan-2-ylcyclooctane-1-thiol
CID 130242953
(Z)-3-methyl-4-methylidene-2-[2-(propylamino)ethyl]hex-1-ene-1-thiol
CID 130244098
2-[[3-Methylidene-2-[(2-sulfanylethylamino)methyl]cycloheptyl]methylamino]ethanethiol
CID 137467601
8-(Butylamino)-2,2,4,5,5-pentamethylnon-8-ene-1-thiol
CID 138480749
2-Methyl-8-[(pent-1-en-2-ylamino)methyl]-3-propylnon-8-ene-2-thiol
CID 138751629
2,3-dimethylbutan-1-amine;N-(4,5-dimethylhex-1-en-3-yl)-3-methylhept-1-en-4-amine;ethane;3-methyl-N-(3-methylidenepentan-2-yl)octan-4-amine;2-methylpentane-1-thiol
CID 141823283
4-[2-[5-(Methylamino)-2-methylidenepentyl]cyclopentyl]butane-1-thiol
CID 155743328
3-Ethyl-5,6-dimethyl-13-[methyl(6-methylhept-6-enyl)amino]tridecane-4-thiol
CID 170279854

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyl-3-methylidenecyclooctyl)-[(7-methyl-2-propylnonyl)amino]methanethiol?
The IUPAC name of (2,6-dimethyl-3-methylidenecyclooctyl)-[(7-methyl-2-propylnonyl)amino]methanethiol (CID 138564200) is (2,6-dimethyl-3-methylidenecyclooctyl)-[(7-methyl-2-propylnonyl)amino]methanethiol.
What is the SMILES notation for (2,6-dimethyl-3-methylidenecyclooctyl)-[(7-methyl-2-propylnonyl)amino]methanethiol?
The canonical SMILES for (2,6-dimethyl-3-methylidenecyclooctyl)-[(7-methyl-2-propylnonyl)amino]methanethiol is C=C1CCC(C)CCC(C(S)NCC(CCC)CCCCC(C)CC)C1C.
What is the InChIKey of (2,6-dimethyl-3-methylidenecyclooctyl)-[(7-methyl-2-propylnonyl)amino]methanethiol?
The InChIKey is ACEDDPHLJDAHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49NS/c1-7-11-23(13-10-9-12-19(3)8-2)18-26-25(27)24-17-15-20(4)14-16-21(5)22(24)6/h19-20,22-27H,5,7-18H2,1-4,6H3.
What are the key properties of (2,6-dimethyl-3-methylidenecyclooctyl)-[(7-methyl-2-propylnonyl)amino]methanethiol?
(2,6-dimethyl-3-methylidenecyclooctyl)-[(7-methyl-2-propylnonyl)amino]methanethiol has a molecular weight of 395.74 g/mol, XLogP of 7.87, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyl-3-methylidenecyclooctyl)-[(7-methyl-2-propylnonyl)amino]methanethiol is sourced from PubChem (CID 138564200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).