1-amino-2,2-dimethylpropane-1,3-dithiol

C5H13NS2 — CID 87863936

IUPAC1-amino-2,2-dimethylpropane-1,3-dithiol
SMILESCC(C)(CS)C(N)S
InChIInChI=1S/C5H13NS2/c1-5(2,3-7)4(6)8/h4,7-8H,3,6H2,1-2H3
InChIKeyCIYXVLQPJCNUHJ-UHFFFAOYSA-N
MW151.30 g/mol
LogP1.16
Rot. Bonds2

About 1-amino-2,2-dimethylpropane-1,3-dithiol

1-amino-2,2-dimethylpropane-1,3-dithiol (PubChem CID 87863936) has the molecular formula C5H13NS2 and a molecular weight of 151.30 g/mol. Its IUPAC name is 1-amino-2,2-dimethylpropane-1,3-dithiol.

Molecular Properties

Compound Name1-amino-2,2-dimethylpropane-1,3-dithiol
PubChem CID87863936
Molecular FormulaC5H13NS2
Molecular Weight151.30 g/mol
Exact Mass151.05
IUPAC Name1-amino-2,2-dimethylpropane-1,3-dithiol
SMILESCC(C)(CS)C(N)S
InChIInChI=1S/C5H13NS2/c1-5(2,3-7)4(6)8/h4,7-8H,3,6H2,1-2H3
InChIKeyCIYXVLQPJCNUHJ-UHFFFAOYSA-N
XLogP1.16
TPSA26.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.30
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2,2-dimethylpropane-1,3-dithiol?
The IUPAC name of 1-amino-2,2-dimethylpropane-1,3-dithiol (CID 87863936) is 1-amino-2,2-dimethylpropane-1,3-dithiol.
What is the SMILES notation for 1-amino-2,2-dimethylpropane-1,3-dithiol?
The canonical SMILES for 1-amino-2,2-dimethylpropane-1,3-dithiol is CC(C)(CS)C(N)S.
What is the InChIKey of 1-amino-2,2-dimethylpropane-1,3-dithiol?
The InChIKey is CIYXVLQPJCNUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NS2/c1-5(2,3-7)4(6)8/h4,7-8H,3,6H2,1-2H3.
What are the key properties of 1-amino-2,2-dimethylpropane-1,3-dithiol?
1-amino-2,2-dimethylpropane-1,3-dithiol has a molecular weight of 151.30 g/mol, XLogP of 1.16, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2,2-dimethylpropane-1,3-dithiol is sourced from PubChem (CID 87863936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).