5-methylsulfanyl-3-(propan-2-ylamino)pent-1-en-2-ol

C9H19NOS — CID 166135843

IUPAC5-methylsulfanyl-3-(propan-2-ylamino)pent-1-en-2-ol
SMILESC=C(O)C(CCSC)NC(C)C
InChIInChI=1S/C9H19NOS/c1-7(2)10-9(8(3)11)5-6-12-4/h7,9-11H,3,5-6H2,1-2,4H3
InChIKeyRJBWVHGQXPQOHC-UHFFFAOYSA-N
MW189.32 g/mol
LogP2.18
Rot. Bonds6

About 5-methylsulfanyl-3-(propan-2-ylamino)pent-1-en-2-ol

5-methylsulfanyl-3-(propan-2-ylamino)pent-1-en-2-ol (PubChem CID 166135843) has the molecular formula C9H19NOS and a molecular weight of 189.32 g/mol. Its IUPAC name is 5-methylsulfanyl-3-(propan-2-ylamino)pent-1-en-2-ol.

Molecular Properties

Compound Name5-methylsulfanyl-3-(propan-2-ylamino)pent-1-en-2-ol
PubChem CID166135843
Molecular FormulaC9H19NOS
Molecular Weight189.32 g/mol
Exact Mass189.12
IUPAC Name5-methylsulfanyl-3-(propan-2-ylamino)pent-1-en-2-ol
SMILESC=C(O)C(CCSC)NC(C)C
InChIInChI=1S/C9H19NOS/c1-7(2)10-9(8(3)11)5-6-12-4/h7,9-11H,3,5-6H2,1-2,4H3
InChIKeyRJBWVHGQXPQOHC-UHFFFAOYSA-N
XLogP2.18
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.32
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfanyl-3-(propan-2-ylamino)pent-1-en-2-ol?
The IUPAC name of 5-methylsulfanyl-3-(propan-2-ylamino)pent-1-en-2-ol (CID 166135843) is 5-methylsulfanyl-3-(propan-2-ylamino)pent-1-en-2-ol.
What is the SMILES notation for 5-methylsulfanyl-3-(propan-2-ylamino)pent-1-en-2-ol?
The canonical SMILES for 5-methylsulfanyl-3-(propan-2-ylamino)pent-1-en-2-ol is C=C(O)C(CCSC)NC(C)C.
What is the InChIKey of 5-methylsulfanyl-3-(propan-2-ylamino)pent-1-en-2-ol?
The InChIKey is RJBWVHGQXPQOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NOS/c1-7(2)10-9(8(3)11)5-6-12-4/h7,9-11H,3,5-6H2,1-2,4H3.
What are the key properties of 5-methylsulfanyl-3-(propan-2-ylamino)pent-1-en-2-ol?
5-methylsulfanyl-3-(propan-2-ylamino)pent-1-en-2-ol has a molecular weight of 189.32 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfanyl-3-(propan-2-ylamino)pent-1-en-2-ol is sourced from PubChem (CID 166135843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).