N-heptan-2-yl-5,5-dimethylthian-3-amine

C14H29NS — CID 79955161

IUPACN-heptan-2-yl-5,5-dimethylthian-3-amine
SMILESCCCCCC(C)NC1CSCC(C)(C)C1
InChIInChI=1S/C14H29NS/c1-5-6-7-8-12(2)15-13-9-14(3,4)11-16-10-13/h12-13,15H,5-11H2,1-4H3
InChIKeyNWOUTMNAYYYLJA-UHFFFAOYSA-N
MW243.46 g/mol
LogP4.08
Rot. Bonds6

About N-heptan-2-yl-5,5-dimethylthian-3-amine

N-heptan-2-yl-5,5-dimethylthian-3-amine (PubChem CID 79955161) has the molecular formula C14H29NS and a molecular weight of 243.46 g/mol. Its IUPAC name is N-heptan-2-yl-5,5-dimethylthian-3-amine.

Molecular Properties

Compound NameN-heptan-2-yl-5,5-dimethylthian-3-amine
PubChem CID79955161
Molecular FormulaC14H29NS
Molecular Weight243.46 g/mol
Exact Mass243.20
IUPAC NameN-heptan-2-yl-5,5-dimethylthian-3-amine
SMILESCCCCCC(C)NC1CSCC(C)(C)C1
InChIInChI=1S/C14H29NS/c1-5-6-7-8-12(2)15-13-9-14(3,4)11-16-10-13/h12-13,15H,5-11H2,1-4H3
InChIKeyNWOUTMNAYYYLJA-UHFFFAOYSA-N
XLogP4.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.46
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-heptan-2-yl-5,5-dimethylthian-3-amine?
The IUPAC name of N-heptan-2-yl-5,5-dimethylthian-3-amine (CID 79955161) is N-heptan-2-yl-5,5-dimethylthian-3-amine.
What is the SMILES notation for N-heptan-2-yl-5,5-dimethylthian-3-amine?
The canonical SMILES for N-heptan-2-yl-5,5-dimethylthian-3-amine is CCCCCC(C)NC1CSCC(C)(C)C1.
What is the InChIKey of N-heptan-2-yl-5,5-dimethylthian-3-amine?
The InChIKey is NWOUTMNAYYYLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NS/c1-5-6-7-8-12(2)15-13-9-14(3,4)11-16-10-13/h12-13,15H,5-11H2,1-4H3.
What are the key properties of N-heptan-2-yl-5,5-dimethylthian-3-amine?
N-heptan-2-yl-5,5-dimethylthian-3-amine has a molecular weight of 243.46 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptan-2-yl-5,5-dimethylthian-3-amine is sourced from PubChem (CID 79955161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).