3-[2-amino-1-(3-methylthiophen-2-yl)propyl]sulfanylbutan-2-ol

C12H21NOS2 — CID 107770385

IUPAC3-[2-amino-1-(3-methylthiophen-2-yl)propyl]sulfanylbutan-2-ol
SMILESCc1ccsc1C(SC(C)C(C)O)C(C)N
InChIInChI=1S/C12H21NOS2/c1-7-5-6-15-11(7)12(8(2)13)16-10(4)9(3)14/h5-6,8-10,12,14H,13H2,1-4H3
InChIKeyPPVMQIVKHIRJCV-UHFFFAOYSA-N
MW259.44 g/mol
LogP2.95
Rot. Bonds5

About 3-[2-amino-1-(3-methylthiophen-2-yl)propyl]sulfanylbutan-2-ol

3-[2-amino-1-(3-methylthiophen-2-yl)propyl]sulfanylbutan-2-ol (PubChem CID 107770385) has the molecular formula C12H21NOS2 and a molecular weight of 259.44 g/mol. Its IUPAC name is 3-[2-amino-1-(3-methylthiophen-2-yl)propyl]sulfanylbutan-2-ol.

Molecular Properties

Compound Name3-[2-amino-1-(3-methylthiophen-2-yl)propyl]sulfanylbutan-2-ol
PubChem CID107770385
Molecular FormulaC12H21NOS2
Molecular Weight259.44 g/mol
Exact Mass259.11
IUPAC Name3-[2-amino-1-(3-methylthiophen-2-yl)propyl]sulfanylbutan-2-ol
SMILESCc1ccsc1C(SC(C)C(C)O)C(C)N
InChIInChI=1S/C12H21NOS2/c1-7-5-6-15-11(7)12(8(2)13)16-10(4)9(3)14/h5-6,8-10,12,14H,13H2,1-4H3
InChIKeyPPVMQIVKHIRJCV-UHFFFAOYSA-N
XLogP2.95
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.44
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-1-(3-methylthiophen-2-yl)propyl]sulfanylbutan-2-ol?
The IUPAC name of 3-[2-amino-1-(3-methylthiophen-2-yl)propyl]sulfanylbutan-2-ol (CID 107770385) is 3-[2-amino-1-(3-methylthiophen-2-yl)propyl]sulfanylbutan-2-ol.
What is the SMILES notation for 3-[2-amino-1-(3-methylthiophen-2-yl)propyl]sulfanylbutan-2-ol?
The canonical SMILES for 3-[2-amino-1-(3-methylthiophen-2-yl)propyl]sulfanylbutan-2-ol is Cc1ccsc1C(SC(C)C(C)O)C(C)N.
What is the InChIKey of 3-[2-amino-1-(3-methylthiophen-2-yl)propyl]sulfanylbutan-2-ol?
The InChIKey is PPVMQIVKHIRJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NOS2/c1-7-5-6-15-11(7)12(8(2)13)16-10(4)9(3)14/h5-6,8-10,12,14H,13H2,1-4H3.
What are the key properties of 3-[2-amino-1-(3-methylthiophen-2-yl)propyl]sulfanylbutan-2-ol?
3-[2-amino-1-(3-methylthiophen-2-yl)propyl]sulfanylbutan-2-ol has a molecular weight of 259.44 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-1-(3-methylthiophen-2-yl)propyl]sulfanylbutan-2-ol is sourced from PubChem (CID 107770385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).