(3S)-2-methyl-5-methylsulfanyl-N-[(2R)-pentan-2-yl]pent-1-en-3-amine

C12H25NS — CID 89062407

IUPAC(3S)-2-methyl-5-methylsulfanyl-N-[(2R)-pentan-2-yl]pent-1-en-3-amine
SMILESC=C(C)[C@H](CCSC)N[C@H](C)CCC
InChIInChI=1S/C12H25NS/c1-6-7-11(4)13-12(10(2)3)8-9-14-5/h11-13H,2,6-9H2,1,3-5H3/t11-,12+/m1/s1
InChIKeyZPGZWQZUKVTRSC-NEPJUHHUSA-N
MW215.41 g/mol
LogP3.46
Rot. Bonds8

About (3S)-2-methyl-5-methylsulfanyl-N-[(2R)-pentan-2-yl]pent-1-en-3-amine

(3S)-2-methyl-5-methylsulfanyl-N-[(2R)-pentan-2-yl]pent-1-en-3-amine (PubChem CID 89062407) has the molecular formula C12H25NS and a molecular weight of 215.41 g/mol. Its IUPAC name is (3S)-2-methyl-5-methylsulfanyl-N-[(2R)-pentan-2-yl]pent-1-en-3-amine.

Molecular Properties

Compound Name(3S)-2-methyl-5-methylsulfanyl-N-[(2R)-pentan-2-yl]pent-1-en-3-amine
PubChem CID89062407
Molecular FormulaC12H25NS
Molecular Weight215.41 g/mol
Exact Mass215.17
IUPAC Name(3S)-2-methyl-5-methylsulfanyl-N-[(2R)-pentan-2-yl]pent-1-en-3-amine
SMILESC=C(C)[C@H](CCSC)N[C@H](C)CCC
InChIInChI=1S/C12H25NS/c1-6-7-11(4)13-12(10(2)3)8-9-14-5/h11-13H,2,6-9H2,1,3-5H3/t11-,12+/m1/s1
InChIKeyZPGZWQZUKVTRSC-NEPJUHHUSA-N
XLogP3.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-methyl-5-methylsulfanyl-N-[(2R)-pentan-2-yl]pent-1-en-3-amine?
The IUPAC name of (3S)-2-methyl-5-methylsulfanyl-N-[(2R)-pentan-2-yl]pent-1-en-3-amine (CID 89062407) is (3S)-2-methyl-5-methylsulfanyl-N-[(2R)-pentan-2-yl]pent-1-en-3-amine.
What is the SMILES notation for (3S)-2-methyl-5-methylsulfanyl-N-[(2R)-pentan-2-yl]pent-1-en-3-amine?
The canonical SMILES for (3S)-2-methyl-5-methylsulfanyl-N-[(2R)-pentan-2-yl]pent-1-en-3-amine is C=C(C)[C@H](CCSC)N[C@H](C)CCC.
What is the InChIKey of (3S)-2-methyl-5-methylsulfanyl-N-[(2R)-pentan-2-yl]pent-1-en-3-amine?
The InChIKey is ZPGZWQZUKVTRSC-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H25NS/c1-6-7-11(4)13-12(10(2)3)8-9-14-5/h11-13H,2,6-9H2,1,3-5H3/t11-,12+/m1/s1.
What are the key properties of (3S)-2-methyl-5-methylsulfanyl-N-[(2R)-pentan-2-yl]pent-1-en-3-amine?
(3S)-2-methyl-5-methylsulfanyl-N-[(2R)-pentan-2-yl]pent-1-en-3-amine has a molecular weight of 215.41 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-methyl-5-methylsulfanyl-N-[(2R)-pentan-2-yl]pent-1-en-3-amine is sourced from PubChem (CID 89062407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).