(3S)-N-methyl-4-methylidene-1-methylsulfanylhex-5-en-3-amine

C9H17NS — CID 87280201

IUPAC(3S)-N-methyl-4-methylidene-1-methylsulfanylhex-5-en-3-amine
SMILESC=CC(=C)[C@H](CCSC)NC
InChIInChI=1S/C9H17NS/c1-5-8(2)9(10-3)6-7-11-4/h5,9-10H,1-2,6-7H2,3-4H3/t9-/m0/s1
InChIKeyOUZQTPRVCLUNMC-VIFPVBQESA-N
MW171.31 g/mol
LogP2.07
Rot. Bonds6

About (3S)-N-methyl-4-methylidene-1-methylsulfanylhex-5-en-3-amine

(3S)-N-methyl-4-methylidene-1-methylsulfanylhex-5-en-3-amine (PubChem CID 87280201) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is (3S)-N-methyl-4-methylidene-1-methylsulfanylhex-5-en-3-amine.

Molecular Properties

Compound Name(3S)-N-methyl-4-methylidene-1-methylsulfanylhex-5-en-3-amine
PubChem CID87280201
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name(3S)-N-methyl-4-methylidene-1-methylsulfanylhex-5-en-3-amine
SMILESC=CC(=C)[C@H](CCSC)NC
InChIInChI=1S/C9H17NS/c1-5-8(2)9(10-3)6-7-11-4/h5,9-10H,1-2,6-7H2,3-4H3/t9-/m0/s1
InChIKeyOUZQTPRVCLUNMC-VIFPVBQESA-N
XLogP2.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-4-methylidene-1-methylsulfanylhex-5-en-3-amine?
The IUPAC name of (3S)-N-methyl-4-methylidene-1-methylsulfanylhex-5-en-3-amine (CID 87280201) is (3S)-N-methyl-4-methylidene-1-methylsulfanylhex-5-en-3-amine.
What is the SMILES notation for (3S)-N-methyl-4-methylidene-1-methylsulfanylhex-5-en-3-amine?
The canonical SMILES for (3S)-N-methyl-4-methylidene-1-methylsulfanylhex-5-en-3-amine is C=CC(=C)[C@H](CCSC)NC.
What is the InChIKey of (3S)-N-methyl-4-methylidene-1-methylsulfanylhex-5-en-3-amine?
The InChIKey is OUZQTPRVCLUNMC-VIFPVBQESA-N. The full InChI is InChI=1S/C9H17NS/c1-5-8(2)9(10-3)6-7-11-4/h5,9-10H,1-2,6-7H2,3-4H3/t9-/m0/s1.
What are the key properties of (3S)-N-methyl-4-methylidene-1-methylsulfanylhex-5-en-3-amine?
(3S)-N-methyl-4-methylidene-1-methylsulfanylhex-5-en-3-amine has a molecular weight of 171.31 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methyl-4-methylidene-1-methylsulfanylhex-5-en-3-amine is sourced from PubChem (CID 87280201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).