(3R)-3-[(4-methylsulfanylphenyl)methylamino]butan-1-ol

C12H19NOS — CID 103854632

IUPAC(3R)-3-[(4-methylsulfanylphenyl)methylamino]butan-1-ol
SMILESCSc1ccc(CN[C@H](C)CCO)cc1
InChIInChI=1S/C12H19NOS/c1-10(7-8-14)13-9-11-3-5-12(15-2)6-4-11/h3-6,10,13-14H,7-9H2,1-2H3/t10-/m1/s1
InChIKeySDMNBAZLKSUGME-SNVBAGLBSA-N
MW225.36 g/mol
LogP2.27
Rot. Bonds6

About (3R)-3-[(4-methylsulfanylphenyl)methylamino]butan-1-ol

(3R)-3-[(4-methylsulfanylphenyl)methylamino]butan-1-ol (PubChem CID 103854632) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is (3R)-3-[(4-methylsulfanylphenyl)methylamino]butan-1-ol.

Molecular Properties

Compound Name(3R)-3-[(4-methylsulfanylphenyl)methylamino]butan-1-ol
PubChem CID103854632
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name(3R)-3-[(4-methylsulfanylphenyl)methylamino]butan-1-ol
SMILESCSc1ccc(CN[C@H](C)CCO)cc1
InChIInChI=1S/C12H19NOS/c1-10(7-8-14)13-9-11-3-5-12(15-2)6-4-11/h3-6,10,13-14H,7-9H2,1-2H3/t10-/m1/s1
InChIKeySDMNBAZLKSUGME-SNVBAGLBSA-N
XLogP2.27
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4-methylsulfanylphenyl)methylamino]butan-1-ol?
The IUPAC name of (3R)-3-[(4-methylsulfanylphenyl)methylamino]butan-1-ol (CID 103854632) is (3R)-3-[(4-methylsulfanylphenyl)methylamino]butan-1-ol.
What is the SMILES notation for (3R)-3-[(4-methylsulfanylphenyl)methylamino]butan-1-ol?
The canonical SMILES for (3R)-3-[(4-methylsulfanylphenyl)methylamino]butan-1-ol is CSc1ccc(CN[C@H](C)CCO)cc1.
What is the InChIKey of (3R)-3-[(4-methylsulfanylphenyl)methylamino]butan-1-ol?
The InChIKey is SDMNBAZLKSUGME-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H19NOS/c1-10(7-8-14)13-9-11-3-5-12(15-2)6-4-11/h3-6,10,13-14H,7-9H2,1-2H3/t10-/m1/s1.
What are the key properties of (3R)-3-[(4-methylsulfanylphenyl)methylamino]butan-1-ol?
(3R)-3-[(4-methylsulfanylphenyl)methylamino]butan-1-ol has a molecular weight of 225.36 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4-methylsulfanylphenyl)methylamino]butan-1-ol is sourced from PubChem (CID 103854632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).