N-[[dimethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)-λ4-sulfanyl]-dimethyl-λ4-sulfanyl]-2-methylpropan-2-amine

C17H35NS2 — CID 155378458

IUPACN-[[dimethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)-λ4-sulfanyl]-dimethyl-λ4-sulfanyl]-2-methylpropan-2-amine
SMILESCC1=C(C)C(S(C)(C)S(C)(C)NC(C)(C)C)C(C)=C1C
InChIInChI=1S/C17H35NS2/c1-12-13(2)15(4)16(14(12)3)19(8,9)20(10,11)18-17(5,6)7/h16,18H,1-11H3
InChIKeyNBRDSBZKYBRKQQ-UHFFFAOYSA-N
MW317.61 g/mol
LogP5.39
Rot. Bonds3

About N-[[dimethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)-λ4-sulfanyl]-dimethyl-λ4-sulfanyl]-2-methylpropan-2-amine

N-[[dimethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)-λ4-sulfanyl]-dimethyl-λ4-sulfanyl]-2-methylpropan-2-amine (PubChem CID 155378458) has the molecular formula C17H35NS2 and a molecular weight of 317.61 g/mol. Its IUPAC name is N-[[dimethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)-λ4-sulfanyl]-dimethyl-λ4-sulfanyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[dimethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)-λ4-sulfanyl]-dimethyl-λ4-sulfanyl]-2-methylpropan-2-amine
PubChem CID155378458
Molecular FormulaC17H35NS2
Molecular Weight317.61 g/mol
Exact Mass317.22
IUPAC NameN-[[dimethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)-λ4-sulfanyl]-dimethyl-λ4-sulfanyl]-2-methylpropan-2-amine
SMILESCC1=C(C)C(S(C)(C)S(C)(C)NC(C)(C)C)C(C)=C1C
InChIInChI=1S/C17H35NS2/c1-12-13(2)15(4)16(14(12)3)19(8,9)20(10,11)18-17(5,6)7/h16,18H,1-11H3
InChIKeyNBRDSBZKYBRKQQ-UHFFFAOYSA-N
XLogP5.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.61
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[dimethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)-λ4-sulfanyl]-dimethyl-λ4-sulfanyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[dimethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)-λ4-sulfanyl]-dimethyl-λ4-sulfanyl]-2-methylpropan-2-amine (CID 155378458) is N-[[dimethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)-λ4-sulfanyl]-dimethyl-λ4-sulfanyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[dimethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)-λ4-sulfanyl]-dimethyl-λ4-sulfanyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[dimethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)-λ4-sulfanyl]-dimethyl-λ4-sulfanyl]-2-methylpropan-2-amine is CC1=C(C)C(S(C)(C)S(C)(C)NC(C)(C)C)C(C)=C1C.
What is the InChIKey of N-[[dimethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)-λ4-sulfanyl]-dimethyl-λ4-sulfanyl]-2-methylpropan-2-amine?
The InChIKey is NBRDSBZKYBRKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NS2/c1-12-13(2)15(4)16(14(12)3)19(8,9)20(10,11)18-17(5,6)7/h16,18H,1-11H3.
What are the key properties of N-[[dimethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)-λ4-sulfanyl]-dimethyl-λ4-sulfanyl]-2-methylpropan-2-amine?
N-[[dimethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)-λ4-sulfanyl]-dimethyl-λ4-sulfanyl]-2-methylpropan-2-amine has a molecular weight of 317.61 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[dimethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)-λ4-sulfanyl]-dimethyl-λ4-sulfanyl]-2-methylpropan-2-amine is sourced from PubChem (CID 155378458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).