(2R,3Z)-N,N,2-trimethyl-3-[2-(propylsulfanylmethyl)cyclopropylidene]propan-1-amine

C13H25NS — CID 163762450

IUPAC(2R,3Z)-N,N,2-trimethyl-3-[2-(propylsulfanylmethyl)cyclopropylidene]propan-1-amine
SMILESCCCSCC1C/C1=C/[C@@H](C)CN(C)C
InChIInChI=1S/C13H25NS/c1-5-6-15-10-13-8-12(13)7-11(2)9-14(3)4/h7,11,13H,5-6,8-10H2,1-4H3/b12-7-/t11-,13?/m1/s1
InChIKeyLZIODLGZJMFQNU-DVJJTCDSSA-N
MW227.42 g/mol
LogP3.27
Rot. Bonds7

About (2R,3Z)-N,N,2-trimethyl-3-[2-(propylsulfanylmethyl)cyclopropylidene]propan-1-amine

(2R,3Z)-N,N,2-trimethyl-3-[2-(propylsulfanylmethyl)cyclopropylidene]propan-1-amine (PubChem CID 163762450) has the molecular formula C13H25NS and a molecular weight of 227.42 g/mol. Its IUPAC name is (2R,3Z)-N,N,2-trimethyl-3-[2-(propylsulfanylmethyl)cyclopropylidene]propan-1-amine.

Molecular Properties

Compound Name(2R,3Z)-N,N,2-trimethyl-3-[2-(propylsulfanylmethyl)cyclopropylidene]propan-1-amine
PubChem CID163762450
Molecular FormulaC13H25NS
Molecular Weight227.42 g/mol
Exact Mass227.17
IUPAC Name(2R,3Z)-N,N,2-trimethyl-3-[2-(propylsulfanylmethyl)cyclopropylidene]propan-1-amine
SMILESCCCSCC1C/C1=C/[C@@H](C)CN(C)C
InChIInChI=1S/C13H25NS/c1-5-6-15-10-13-8-12(13)7-11(2)9-14(3)4/h7,11,13H,5-6,8-10H2,1-4H3/b12-7-/t11-,13?/m1/s1
InChIKeyLZIODLGZJMFQNU-DVJJTCDSSA-N
XLogP3.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.42
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(ethylsulfanylmethyl)-1-methyl-3,6-dihydro-2H-pyridine
CID 19933889
(Z)-N,N,3-trimethyl-4-methylsulfanylhept-4-en-1-amine
CID 143782135
N,N-dimethyl-1-[(3R)-4-methyl-3,6-dihydro-2H-thiopyran-3-yl]methanamine
CID 164787816
N,N-dimethyl-3-(7-methylcyclohepta-2,5-dien-1-yl)sulfanylpropan-1-amine
CID 169640769

Frequently Asked Questions

What is the IUPAC name of (2R,3Z)-N,N,2-trimethyl-3-[2-(propylsulfanylmethyl)cyclopropylidene]propan-1-amine?
The IUPAC name of (2R,3Z)-N,N,2-trimethyl-3-[2-(propylsulfanylmethyl)cyclopropylidene]propan-1-amine (CID 163762450) is (2R,3Z)-N,N,2-trimethyl-3-[2-(propylsulfanylmethyl)cyclopropylidene]propan-1-amine.
What is the SMILES notation for (2R,3Z)-N,N,2-trimethyl-3-[2-(propylsulfanylmethyl)cyclopropylidene]propan-1-amine?
The canonical SMILES for (2R,3Z)-N,N,2-trimethyl-3-[2-(propylsulfanylmethyl)cyclopropylidene]propan-1-amine is CCCSCC1C/C1=C/[C@@H](C)CN(C)C.
What is the InChIKey of (2R,3Z)-N,N,2-trimethyl-3-[2-(propylsulfanylmethyl)cyclopropylidene]propan-1-amine?
The InChIKey is LZIODLGZJMFQNU-DVJJTCDSSA-N. The full InChI is InChI=1S/C13H25NS/c1-5-6-15-10-13-8-12(13)7-11(2)9-14(3)4/h7,11,13H,5-6,8-10H2,1-4H3/b12-7-/t11-,13?/m1/s1.
What are the key properties of (2R,3Z)-N,N,2-trimethyl-3-[2-(propylsulfanylmethyl)cyclopropylidene]propan-1-amine?
(2R,3Z)-N,N,2-trimethyl-3-[2-(propylsulfanylmethyl)cyclopropylidene]propan-1-amine has a molecular weight of 227.42 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3Z)-N,N,2-trimethyl-3-[2-(propylsulfanylmethyl)cyclopropylidene]propan-1-amine is sourced from PubChem (CID 163762450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).