3-(methylamino)-4-(2-methylpropylsulfanyl)butan-1-ol

C9H21NOS — CID 64900388

IUPAC3-(methylamino)-4-(2-methylpropylsulfanyl)butan-1-ol
SMILESCNC(CCO)CSCC(C)C
InChIInChI=1S/C9H21NOS/c1-8(2)6-12-7-9(10-3)4-5-11/h8-11H,4-7H2,1-3H3
InChIKeyMSHQVRAKHHJWRT-UHFFFAOYSA-N
MW191.34 g/mol
LogP1.35
Rot. Bonds7

About 3-(methylamino)-4-(2-methylpropylsulfanyl)butan-1-ol

3-(methylamino)-4-(2-methylpropylsulfanyl)butan-1-ol (PubChem CID 64900388) has the molecular formula C9H21NOS and a molecular weight of 191.34 g/mol. Its IUPAC name is 3-(methylamino)-4-(2-methylpropylsulfanyl)butan-1-ol.

Molecular Properties

Compound Name3-(methylamino)-4-(2-methylpropylsulfanyl)butan-1-ol
PubChem CID64900388
Molecular FormulaC9H21NOS
Molecular Weight191.34 g/mol
Exact Mass191.13
IUPAC Name3-(methylamino)-4-(2-methylpropylsulfanyl)butan-1-ol
SMILESCNC(CCO)CSCC(C)C
InChIInChI=1S/C9H21NOS/c1-8(2)6-12-7-9(10-3)4-5-11/h8-11H,4-7H2,1-3H3
InChIKeyMSHQVRAKHHJWRT-UHFFFAOYSA-N
XLogP1.35
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.34
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(methylamino)-4-(2-methylpropylsulfanyl)butan-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 3-(methylamino)-4-(2-methylpropylsulfanyl)butan-1-ol?
The IUPAC name of 3-(methylamino)-4-(2-methylpropylsulfanyl)butan-1-ol (CID 64900388) is 3-(methylamino)-4-(2-methylpropylsulfanyl)butan-1-ol.
What is the SMILES notation for 3-(methylamino)-4-(2-methylpropylsulfanyl)butan-1-ol?
The canonical SMILES for 3-(methylamino)-4-(2-methylpropylsulfanyl)butan-1-ol is CNC(CCO)CSCC(C)C.
What is the InChIKey of 3-(methylamino)-4-(2-methylpropylsulfanyl)butan-1-ol?
The InChIKey is MSHQVRAKHHJWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NOS/c1-8(2)6-12-7-9(10-3)4-5-11/h8-11H,4-7H2,1-3H3.
What are the key properties of 3-(methylamino)-4-(2-methylpropylsulfanyl)butan-1-ol?
3-(methylamino)-4-(2-methylpropylsulfanyl)butan-1-ol has a molecular weight of 191.34 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-4-(2-methylpropylsulfanyl)butan-1-ol is sourced from PubChem (CID 64900388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).