1-[2-(hex-5-en-2-ylamino)ethylsulfanyl]-2-methylpropan-2-ol

C12H25NOS — CID 104582515

IUPAC1-[2-(hex-5-en-2-ylamino)ethylsulfanyl]-2-methylpropan-2-ol
SMILESC=CCCC(C)NCCSCC(C)(C)O
InChIInChI=1S/C12H25NOS/c1-5-6-7-11(2)13-8-9-15-10-12(3,4)14/h5,11,13-14H,1,6-10H2,2-4H3
InChIKeyUONZGPIFESFXCN-UHFFFAOYSA-N
MW231.40 g/mol
LogP2.43
Rot. Bonds9

About 1-[2-(hex-5-en-2-ylamino)ethylsulfanyl]-2-methylpropan-2-ol

1-[2-(hex-5-en-2-ylamino)ethylsulfanyl]-2-methylpropan-2-ol (PubChem CID 104582515) has the molecular formula C12H25NOS and a molecular weight of 231.40 g/mol. Its IUPAC name is 1-[2-(hex-5-en-2-ylamino)ethylsulfanyl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[2-(hex-5-en-2-ylamino)ethylsulfanyl]-2-methylpropan-2-ol
PubChem CID104582515
Molecular FormulaC12H25NOS
Molecular Weight231.40 g/mol
Exact Mass231.17
IUPAC Name1-[2-(hex-5-en-2-ylamino)ethylsulfanyl]-2-methylpropan-2-ol
SMILESC=CCCC(C)NCCSCC(C)(C)O
InChIInChI=1S/C12H25NOS/c1-5-6-7-11(2)13-8-9-15-10-12(3,4)14/h5,11,13-14H,1,6-10H2,2-4H3
InChIKeyUONZGPIFESFXCN-UHFFFAOYSA-N
XLogP2.43
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.40
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(hex-5-en-2-ylamino)ethylsulfanyl]-2-methylpropan-2-ol?
The IUPAC name of 1-[2-(hex-5-en-2-ylamino)ethylsulfanyl]-2-methylpropan-2-ol (CID 104582515) is 1-[2-(hex-5-en-2-ylamino)ethylsulfanyl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[2-(hex-5-en-2-ylamino)ethylsulfanyl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[2-(hex-5-en-2-ylamino)ethylsulfanyl]-2-methylpropan-2-ol is C=CCCC(C)NCCSCC(C)(C)O.
What is the InChIKey of 1-[2-(hex-5-en-2-ylamino)ethylsulfanyl]-2-methylpropan-2-ol?
The InChIKey is UONZGPIFESFXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NOS/c1-5-6-7-11(2)13-8-9-15-10-12(3,4)14/h5,11,13-14H,1,6-10H2,2-4H3.
What are the key properties of 1-[2-(hex-5-en-2-ylamino)ethylsulfanyl]-2-methylpropan-2-ol?
1-[2-(hex-5-en-2-ylamino)ethylsulfanyl]-2-methylpropan-2-ol has a molecular weight of 231.40 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hex-5-en-2-ylamino)ethylsulfanyl]-2-methylpropan-2-ol is sourced from PubChem (CID 104582515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).