4-methylidene-1-methylsulfanylhexan-3-amine

C8H17NS — CID 91521456

IUPAC4-methylidene-1-methylsulfanylhexan-3-amine
SMILESC=C(CC)C(N)CCSC
InChIInChI=1S/C8H17NS/c1-4-7(2)8(9)5-6-10-3/h8H,2,4-6,9H2,1,3H3
InChIKeyNWDWYLRXQRBOCU-UHFFFAOYSA-N
MW159.30 g/mol
LogP2.03
Rot. Bonds5

About 4-methylidene-1-methylsulfanylhexan-3-amine

4-methylidene-1-methylsulfanylhexan-3-amine (PubChem CID 91521456) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is 4-methylidene-1-methylsulfanylhexan-3-amine.

Molecular Properties

Compound Name4-methylidene-1-methylsulfanylhexan-3-amine
PubChem CID91521456
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC Name4-methylidene-1-methylsulfanylhexan-3-amine
SMILESC=C(CC)C(N)CCSC
InChIInChI=1S/C8H17NS/c1-4-7(2)8(9)5-6-10-3/h8H,2,4-6,9H2,1,3H3
InChIKeyNWDWYLRXQRBOCU-UHFFFAOYSA-N
XLogP2.03
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 52.03
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 4-methylidene-1-methylsulfanylhexan-3-amine?
The IUPAC name of 4-methylidene-1-methylsulfanylhexan-3-amine (CID 91521456) is 4-methylidene-1-methylsulfanylhexan-3-amine.
What is the SMILES notation for 4-methylidene-1-methylsulfanylhexan-3-amine?
The canonical SMILES for 4-methylidene-1-methylsulfanylhexan-3-amine is C=C(CC)C(N)CCSC.
What is the InChIKey of 4-methylidene-1-methylsulfanylhexan-3-amine?
The InChIKey is NWDWYLRXQRBOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS/c1-4-7(2)8(9)5-6-10-3/h8H,2,4-6,9H2,1,3H3.
What are the key properties of 4-methylidene-1-methylsulfanylhexan-3-amine?
4-methylidene-1-methylsulfanylhexan-3-amine has a molecular weight of 159.30 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylidene-1-methylsulfanylhexan-3-amine is sourced from PubChem (CID 91521456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).