2-N,2-dimethyl-2-N-(thiolan-3-yl)octane-1,2-diamine

C14H30N2S — CID 43296491

IUPAC2-N,2-dimethyl-2-N-(thiolan-3-yl)octane-1,2-diamine
SMILESCCCCCCC(C)(CN)N(C)C1CCSC1
InChIInChI=1S/C14H30N2S/c1-4-5-6-7-9-14(2,12-15)16(3)13-8-10-17-11-13/h13H,4-12,15H2,1-3H3
InChIKeyJHANNCLPLBCJHK-UHFFFAOYSA-N
MW258.47 g/mol
LogP3.11
Rot. Bonds8

About 2-N,2-dimethyl-2-N-(thiolan-3-yl)octane-1,2-diamine

2-N,2-dimethyl-2-N-(thiolan-3-yl)octane-1,2-diamine (PubChem CID 43296491) has the molecular formula C14H30N2S and a molecular weight of 258.47 g/mol. Its IUPAC name is 2-N,2-dimethyl-2-N-(thiolan-3-yl)octane-1,2-diamine.

Molecular Properties

Compound Name2-N,2-dimethyl-2-N-(thiolan-3-yl)octane-1,2-diamine
PubChem CID43296491
Molecular FormulaC14H30N2S
Molecular Weight258.47 g/mol
Exact Mass258.21
IUPAC Name2-N,2-dimethyl-2-N-(thiolan-3-yl)octane-1,2-diamine
SMILESCCCCCCC(C)(CN)N(C)C1CCSC1
InChIInChI=1S/C14H30N2S/c1-4-5-6-7-9-14(2,12-15)16(3)13-8-10-17-11-13/h13H,4-12,15H2,1-3H3
InChIKeyJHANNCLPLBCJHK-UHFFFAOYSA-N
XLogP3.11
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.47
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N,2-dimethyl-2-N-(thiolan-3-yl)octane-1,2-diamine?
The IUPAC name of 2-N,2-dimethyl-2-N-(thiolan-3-yl)octane-1,2-diamine (CID 43296491) is 2-N,2-dimethyl-2-N-(thiolan-3-yl)octane-1,2-diamine.
What is the SMILES notation for 2-N,2-dimethyl-2-N-(thiolan-3-yl)octane-1,2-diamine?
The canonical SMILES for 2-N,2-dimethyl-2-N-(thiolan-3-yl)octane-1,2-diamine is CCCCCCC(C)(CN)N(C)C1CCSC1.
What is the InChIKey of 2-N,2-dimethyl-2-N-(thiolan-3-yl)octane-1,2-diamine?
The InChIKey is JHANNCLPLBCJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2S/c1-4-5-6-7-9-14(2,12-15)16(3)13-8-10-17-11-13/h13H,4-12,15H2,1-3H3.
What are the key properties of 2-N,2-dimethyl-2-N-(thiolan-3-yl)octane-1,2-diamine?
2-N,2-dimethyl-2-N-(thiolan-3-yl)octane-1,2-diamine has a molecular weight of 258.47 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-dimethyl-2-N-(thiolan-3-yl)octane-1,2-diamine is sourced from PubChem (CID 43296491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).