3-(2-methylprop-2-enylsulfanyl)butan-1-amine

C8H17NS — CID 66230699

IUPAC3-(2-methylprop-2-enylsulfanyl)butan-1-amine
SMILESC=C(C)CSC(C)CCN
InChIInChI=1S/C8H17NS/c1-7(2)6-10-8(3)4-5-9/h8H,1,4-6,9H2,2-3H3
InChIKeyJANCVOAEODUVKO-UHFFFAOYSA-N
MW159.30 g/mol
LogP2.03
Rot. Bonds5

About 3-(2-methylprop-2-enylsulfanyl)butan-1-amine

3-(2-methylprop-2-enylsulfanyl)butan-1-amine (PubChem CID 66230699) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is 3-(2-methylprop-2-enylsulfanyl)butan-1-amine.

Molecular Properties

Compound Name3-(2-methylprop-2-enylsulfanyl)butan-1-amine
PubChem CID66230699
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC Name3-(2-methylprop-2-enylsulfanyl)butan-1-amine
SMILESC=C(C)CSC(C)CCN
InChIInChI=1S/C8H17NS/c1-7(2)6-10-8(3)4-5-9/h8H,1,4-6,9H2,2-3H3
InChIKeyJANCVOAEODUVKO-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 3-(2-methylprop-2-enylsulfanyl)butan-1-amine?
The IUPAC name of 3-(2-methylprop-2-enylsulfanyl)butan-1-amine (CID 66230699) is 3-(2-methylprop-2-enylsulfanyl)butan-1-amine.
What is the SMILES notation for 3-(2-methylprop-2-enylsulfanyl)butan-1-amine?
The canonical SMILES for 3-(2-methylprop-2-enylsulfanyl)butan-1-amine is C=C(C)CSC(C)CCN.
What is the InChIKey of 3-(2-methylprop-2-enylsulfanyl)butan-1-amine?
The InChIKey is JANCVOAEODUVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS/c1-7(2)6-10-8(3)4-5-9/h8H,1,4-6,9H2,2-3H3.
What are the key properties of 3-(2-methylprop-2-enylsulfanyl)butan-1-amine?
3-(2-methylprop-2-enylsulfanyl)butan-1-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 3-(2-methylprop-2-enylsulfanyl)butan-1-amine is sourced from PubChem (CID 66230699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).