4,4-dimethyltrithian-5-amine

C5H11NS3 — CID 87549810

IUPAC4,4-dimethyltrithian-5-amine
SMILESCC1(C)SSSCC1N
InChIInChI=1S/C5H11NS3/c1-5(2)4(6)3-7-9-8-5/h4H,3,6H2,1-2H3
InChIKeyGAXVGBQOYYOJTP-UHFFFAOYSA-N
MW181.35 g/mol
LogP2.14
Rot. Bonds

About 4,4-dimethyltrithian-5-amine

4,4-dimethyltrithian-5-amine (PubChem CID 87549810) has the molecular formula C5H11NS3 and a molecular weight of 181.35 g/mol. Its IUPAC name is 4,4-dimethyltrithian-5-amine.

Molecular Properties

Compound Name4,4-dimethyltrithian-5-amine
PubChem CID87549810
Molecular FormulaC5H11NS3
Molecular Weight181.35 g/mol
Exact Mass181.01
IUPAC Name4,4-dimethyltrithian-5-amine
SMILESCC1(C)SSSCC1N
InChIInChI=1S/C5H11NS3/c1-5(2)4(6)3-7-9-8-5/h4H,3,6H2,1-2H3
InChIKeyGAXVGBQOYYOJTP-UHFFFAOYSA-N
XLogP2.14
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.35
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-3,3,4-trimethyldithiolane
CID 178050090
1-methylcyclopropane-1,2-diamine
CID 15182447
trans-(1S,3S)-2,2-dimethylcyclopentane-1,3-diamine
CID 99867045
(1R)-2,2-dimethylcyclobutan-1-amine
CID 99645727
3-(1-adamantyl)-2,2-dimethylcyclobutan-1-amine
CID 81415889
(4S)-3,3-dimethyl-4-propan-2-yloxydithiolane
CID 170710533
2,2-dimethyloxolan-3-amine
CID 59657974
5,5-dimethylthiolan-3-amine
CID 59657851
trans-(1R,2S)-1-methylcyclobutane-1,2-diamine
CID 12699189
trans-(1S,2R)-2-amino-1-methylcyclohexan-1-ol
CID 10964528
(1R,2S,3R,5S)-3-amino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 126970080
(1R,2R,3S,5R)-3-amino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 10986679

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyltrithian-5-amine?
The IUPAC name of 4,4-dimethyltrithian-5-amine (CID 87549810) is 4,4-dimethyltrithian-5-amine.
What is the SMILES notation for 4,4-dimethyltrithian-5-amine?
The canonical SMILES for 4,4-dimethyltrithian-5-amine is CC1(C)SSSCC1N.
What is the InChIKey of 4,4-dimethyltrithian-5-amine?
The InChIKey is GAXVGBQOYYOJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NS3/c1-5(2)4(6)3-7-9-8-5/h4H,3,6H2,1-2H3.
What are the key properties of 4,4-dimethyltrithian-5-amine?
4,4-dimethyltrithian-5-amine has a molecular weight of 181.35 g/mol, XLogP of 2.14, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyltrithian-5-amine is sourced from PubChem (CID 87549810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).