2-[1-(2-methylpropylsulfanyl)propan-2-ylamino]-4-methylsulfanylbutan-1-ol

C12H27NOS2 — CID 115894334

IUPAC2-[1-(2-methylpropylsulfanyl)propan-2-ylamino]-4-methylsulfanylbutan-1-ol
SMILESCSCCC(CO)NC(C)CSCC(C)C
InChIInChI=1S/C12H27NOS2/c1-10(2)8-16-9-11(3)13-12(7-14)5-6-15-4/h10-14H,5-9H2,1-4H3
InChIKeyAIRSYJAFAZJUCV-UHFFFAOYSA-N
MW265.49 g/mol
LogP2.47
Rot. Bonds10

About 2-[1-(2-methylpropylsulfanyl)propan-2-ylamino]-4-methylsulfanylbutan-1-ol

2-[1-(2-methylpropylsulfanyl)propan-2-ylamino]-4-methylsulfanylbutan-1-ol (PubChem CID 115894334) has the molecular formula C12H27NOS2 and a molecular weight of 265.49 g/mol. Its IUPAC name is 2-[1-(2-methylpropylsulfanyl)propan-2-ylamino]-4-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name2-[1-(2-methylpropylsulfanyl)propan-2-ylamino]-4-methylsulfanylbutan-1-ol
PubChem CID115894334
Molecular FormulaC12H27NOS2
Molecular Weight265.49 g/mol
Exact Mass265.15
IUPAC Name2-[1-(2-methylpropylsulfanyl)propan-2-ylamino]-4-methylsulfanylbutan-1-ol
SMILESCSCCC(CO)NC(C)CSCC(C)C
InChIInChI=1S/C12H27NOS2/c1-10(2)8-16-9-11(3)13-12(7-14)5-6-15-4/h10-14H,5-9H2,1-4H3
InChIKeyAIRSYJAFAZJUCV-UHFFFAOYSA-N
XLogP2.47
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.49
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[1-(2-methylpropylsulfanyl)propan-2-ylamino]-4-methylsulfanylbutan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylpropylsulfanyl)propan-2-ylamino]-4-methylsulfanylbutan-1-ol?
The IUPAC name of 2-[1-(2-methylpropylsulfanyl)propan-2-ylamino]-4-methylsulfanylbutan-1-ol (CID 115894334) is 2-[1-(2-methylpropylsulfanyl)propan-2-ylamino]-4-methylsulfanylbutan-1-ol.
What is the SMILES notation for 2-[1-(2-methylpropylsulfanyl)propan-2-ylamino]-4-methylsulfanylbutan-1-ol?
The canonical SMILES for 2-[1-(2-methylpropylsulfanyl)propan-2-ylamino]-4-methylsulfanylbutan-1-ol is CSCCC(CO)NC(C)CSCC(C)C.
What is the InChIKey of 2-[1-(2-methylpropylsulfanyl)propan-2-ylamino]-4-methylsulfanylbutan-1-ol?
The InChIKey is AIRSYJAFAZJUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NOS2/c1-10(2)8-16-9-11(3)13-12(7-14)5-6-15-4/h10-14H,5-9H2,1-4H3.
What are the key properties of 2-[1-(2-methylpropylsulfanyl)propan-2-ylamino]-4-methylsulfanylbutan-1-ol?
2-[1-(2-methylpropylsulfanyl)propan-2-ylamino]-4-methylsulfanylbutan-1-ol has a molecular weight of 265.49 g/mol, XLogP of 2.47, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylpropylsulfanyl)propan-2-ylamino]-4-methylsulfanylbutan-1-ol is sourced from PubChem (CID 115894334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).