(2R,3R)-3-[3-(disulfanyl)phenyl]-N,N,2-trimethylpentan-1-amine

C14H23NS2 — CID 134553998

IUPAC(2R,3R)-3-[3-(disulfanyl)phenyl]-N,N,2-trimethylpentan-1-amine
SMILESCC[C@@H](c1cccc(SS)c1)[C@@H](C)CN(C)C
InChIInChI=1S/C14H23NS2/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(9-12)17-16/h6-9,11,14,16H,5,10H2,1-4H3/t11-,14+/m0/s1
InChIKeyHCVCEVPIXLYPGI-SMDDNHRTSA-N
MW269.48 g/mol
LogP4.31
Rot. Bonds6

About (2R,3R)-3-[3-(disulfanyl)phenyl]-N,N,2-trimethylpentan-1-amine

(2R,3R)-3-[3-(disulfanyl)phenyl]-N,N,2-trimethylpentan-1-amine (PubChem CID 134553998) has the molecular formula C14H23NS2 and a molecular weight of 269.48 g/mol. Its IUPAC name is (2R,3R)-3-[3-(disulfanyl)phenyl]-N,N,2-trimethylpentan-1-amine.

Molecular Properties

Compound Name(2R,3R)-3-[3-(disulfanyl)phenyl]-N,N,2-trimethylpentan-1-amine
PubChem CID134553998
Molecular FormulaC14H23NS2
Molecular Weight269.48 g/mol
Exact Mass269.13
IUPAC Name(2R,3R)-3-[3-(disulfanyl)phenyl]-N,N,2-trimethylpentan-1-amine
SMILESCC[C@@H](c1cccc(SS)c1)[C@@H](C)CN(C)C
InChIInChI=1S/C14H23NS2/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(9-12)17-16/h6-9,11,14,16H,5,10H2,1-4H3/t11-,14+/m0/s1
InChIKeyHCVCEVPIXLYPGI-SMDDNHRTSA-N
XLogP4.31
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.48
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[3-(disulfanyl)phenyl]-N,N,2-trimethylpentan-1-amine?
The IUPAC name of (2R,3R)-3-[3-(disulfanyl)phenyl]-N,N,2-trimethylpentan-1-amine (CID 134553998) is (2R,3R)-3-[3-(disulfanyl)phenyl]-N,N,2-trimethylpentan-1-amine.
What is the SMILES notation for (2R,3R)-3-[3-(disulfanyl)phenyl]-N,N,2-trimethylpentan-1-amine?
The canonical SMILES for (2R,3R)-3-[3-(disulfanyl)phenyl]-N,N,2-trimethylpentan-1-amine is CC[C@@H](c1cccc(SS)c1)[C@@H](C)CN(C)C.
What is the InChIKey of (2R,3R)-3-[3-(disulfanyl)phenyl]-N,N,2-trimethylpentan-1-amine?
The InChIKey is HCVCEVPIXLYPGI-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H23NS2/c1-5-14(11(2)10-15(3)4)12-7-6-8-13(9-12)17-16/h6-9,11,14,16H,5,10H2,1-4H3/t11-,14+/m0/s1.
What are the key properties of (2R,3R)-3-[3-(disulfanyl)phenyl]-N,N,2-trimethylpentan-1-amine?
(2R,3R)-3-[3-(disulfanyl)phenyl]-N,N,2-trimethylpentan-1-amine has a molecular weight of 269.48 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[3-(disulfanyl)phenyl]-N,N,2-trimethylpentan-1-amine is sourced from PubChem (CID 134553998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).