(3S)-4-methylidene-1-methylsulfanylhept-6-en-3-amine

C9H17NS — CID 88850658

IUPAC(3S)-4-methylidene-1-methylsulfanylhept-6-en-3-amine
SMILESC=CCC(=C)[C@@H](N)CCSC
InChIInChI=1S/C9H17NS/c1-4-5-8(2)9(10)6-7-11-3/h4,9H,1-2,5-7,10H2,3H3/t9-/m0/s1
InChIKeySFCGESDUZWDOMX-VIFPVBQESA-N
MW171.31 g/mol
LogP2.20
Rot. Bonds6

About (3S)-4-methylidene-1-methylsulfanylhept-6-en-3-amine

(3S)-4-methylidene-1-methylsulfanylhept-6-en-3-amine (PubChem CID 88850658) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is (3S)-4-methylidene-1-methylsulfanylhept-6-en-3-amine.

Molecular Properties

Compound Name(3S)-4-methylidene-1-methylsulfanylhept-6-en-3-amine
PubChem CID88850658
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name(3S)-4-methylidene-1-methylsulfanylhept-6-en-3-amine
SMILESC=CCC(=C)[C@@H](N)CCSC
InChIInChI=1S/C9H17NS/c1-4-5-8(2)9(10)6-7-11-3/h4,9H,1-2,5-7,10H2,3H3/t9-/m0/s1
InChIKeySFCGESDUZWDOMX-VIFPVBQESA-N
XLogP2.20
TPSA26.02 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 ≤ 52.20
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)-4-methylidene-1-methylsulfanylhept-6-en-3-amine?
The IUPAC name of (3S)-4-methylidene-1-methylsulfanylhept-6-en-3-amine (CID 88850658) is (3S)-4-methylidene-1-methylsulfanylhept-6-en-3-amine.
What is the SMILES notation for (3S)-4-methylidene-1-methylsulfanylhept-6-en-3-amine?
The canonical SMILES for (3S)-4-methylidene-1-methylsulfanylhept-6-en-3-amine is C=CCC(=C)[C@@H](N)CCSC.
What is the InChIKey of (3S)-4-methylidene-1-methylsulfanylhept-6-en-3-amine?
The InChIKey is SFCGESDUZWDOMX-VIFPVBQESA-N. The full InChI is InChI=1S/C9H17NS/c1-4-5-8(2)9(10)6-7-11-3/h4,9H,1-2,5-7,10H2,3H3/t9-/m0/s1.
What are the key properties of (3S)-4-methylidene-1-methylsulfanylhept-6-en-3-amine?
(3S)-4-methylidene-1-methylsulfanylhept-6-en-3-amine has a molecular weight of 171.31 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-methylidene-1-methylsulfanylhept-6-en-3-amine is sourced from PubChem (CID 88850658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).