(4S)-4-amino-4-(5-methylthiophen-2-yl)butan-1-ol;hydrochloride

C9H16ClNOS — CID 171221924

IUPAC(4S)-4-amino-4-(5-methylthiophen-2-yl)butan-1-ol;hydrochloride
SMILESCc1ccc([C@@H](N)CCCO)s1.Cl
InChIInChI=1S/C9H15NOS.ClH/c1-7-4-5-9(12-7)8(10)3-2-6-11;/h4-5,8,11H,2-3,6,10H2,1H3;1H/t8-;/m0./s1
InChIKeyDBHAOOBTTUVIRZ-QRPNPIFTSA-N
MW221.75 g/mol
LogP2.25
Rot. Bonds4

About (4S)-4-amino-4-(5-methylthiophen-2-yl)butan-1-ol;hydrochloride

(4S)-4-amino-4-(5-methylthiophen-2-yl)butan-1-ol;hydrochloride (PubChem CID 171221924) has the molecular formula C9H16ClNOS and a molecular weight of 221.75 g/mol. Its IUPAC name is (4S)-4-amino-4-(5-methylthiophen-2-yl)butan-1-ol;hydrochloride.

Molecular Properties

Compound Name(4S)-4-amino-4-(5-methylthiophen-2-yl)butan-1-ol;hydrochloride
PubChem CID171221924
Molecular FormulaC9H16ClNOS
Molecular Weight221.75 g/mol
Exact Mass221.06
IUPAC Name(4S)-4-amino-4-(5-methylthiophen-2-yl)butan-1-ol;hydrochloride
SMILESCc1ccc([C@@H](N)CCCO)s1.Cl
InChIInChI=1S/C9H15NOS.ClH/c1-7-4-5-9(12-7)8(10)3-2-6-11;/h4-5,8,11H,2-3,6,10H2,1H3;1H/t8-;/m0./s1
InChIKeyDBHAOOBTTUVIRZ-QRPNPIFTSA-N
XLogP2.25
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.75
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-4-(5-methylthiophen-2-yl)butan-1-ol;hydrochloride?
The IUPAC name of (4S)-4-amino-4-(5-methylthiophen-2-yl)butan-1-ol;hydrochloride (CID 171221924) is (4S)-4-amino-4-(5-methylthiophen-2-yl)butan-1-ol;hydrochloride.
What is the SMILES notation for (4S)-4-amino-4-(5-methylthiophen-2-yl)butan-1-ol;hydrochloride?
The canonical SMILES for (4S)-4-amino-4-(5-methylthiophen-2-yl)butan-1-ol;hydrochloride is Cc1ccc([C@@H](N)CCCO)s1.Cl.
What is the InChIKey of (4S)-4-amino-4-(5-methylthiophen-2-yl)butan-1-ol;hydrochloride?
The InChIKey is DBHAOOBTTUVIRZ-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H15NOS.ClH/c1-7-4-5-9(12-7)8(10)3-2-6-11;/h4-5,8,11H,2-3,6,10H2,1H3;1H/t8-;/m0./s1.
What are the key properties of (4S)-4-amino-4-(5-methylthiophen-2-yl)butan-1-ol;hydrochloride?
(4S)-4-amino-4-(5-methylthiophen-2-yl)butan-1-ol;hydrochloride has a molecular weight of 221.75 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-4-(5-methylthiophen-2-yl)butan-1-ol;hydrochloride is sourced from PubChem (CID 171221924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).