(2S)-2-(4-methylsulfanylbutylamino)butan-1-ol

C9H21NOS — CID 103088479

IUPAC(2S)-2-(4-methylsulfanylbutylamino)butan-1-ol
SMILESCC[C@@H](CO)NCCCCSC
InChIInChI=1S/C9H21NOS/c1-3-9(8-11)10-6-4-5-7-12-2/h9-11H,3-8H2,1-2H3/t9-/m0/s1
InChIKeyXMMNUFZMRRRFSX-VIFPVBQESA-N
MW191.34 g/mol
LogP1.49
Rot. Bonds8

About (2S)-2-(4-methylsulfanylbutylamino)butan-1-ol

(2S)-2-(4-methylsulfanylbutylamino)butan-1-ol (PubChem CID 103088479) has the molecular formula C9H21NOS and a molecular weight of 191.34 g/mol. Its IUPAC name is (2S)-2-(4-methylsulfanylbutylamino)butan-1-ol.

Molecular Properties

Compound Name(2S)-2-(4-methylsulfanylbutylamino)butan-1-ol
PubChem CID103088479
Molecular FormulaC9H21NOS
Molecular Weight191.34 g/mol
Exact Mass191.13
IUPAC Name(2S)-2-(4-methylsulfanylbutylamino)butan-1-ol
SMILESCC[C@@H](CO)NCCCCSC
InChIInChI=1S/C9H21NOS/c1-3-9(8-11)10-6-4-5-7-12-2/h9-11H,3-8H2,1-2H3/t9-/m0/s1
InChIKeyXMMNUFZMRRRFSX-VIFPVBQESA-N
XLogP1.49
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.34
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(pentylamino)butan-1-ol
CID 28724748
2-(decylamino)butan-1-ol
CID 60668820
2-(5-methylsulfanylpentylamino)-N-pentan-3-ylpropanamide
CID 114127230
2-(4,4,4-trifluorobutylamino)butan-1-ol
CID 115513538
(2S)-2-ethyl-5-[[(2R)-1-hydroxybutan-2-yl]amino]pentan-1-ol;dihydrochloride
CID 169424210
4-(4-methylsulfanylbutylamino)pentan-1-ol
CID 115972036
N'-hydroxy-3-(3-methylsulfanylpropylamino)pentanimidamide
CID 77029932
3-methyl-N-(4-methylsulfanylbutyl)butan-2-amine
CID 115721446
(2S)-2-[2-[[(2S)-1-aminobutan-2-yl]amino]ethylamino]butan-1-ol
CID 101136942
3-(1-hydroxybutan-2-ylamino)propane-1-sulfinate
CID 90922271
N-butan-2-yl-2-(5-methylsulfanylpentylamino)propanamide
CID 114127259
2-(hexylamino)pentan-1-ol
CID 155661034

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methylsulfanylbutylamino)butan-1-ol?
The IUPAC name of (2S)-2-(4-methylsulfanylbutylamino)butan-1-ol (CID 103088479) is (2S)-2-(4-methylsulfanylbutylamino)butan-1-ol.
What is the SMILES notation for (2S)-2-(4-methylsulfanylbutylamino)butan-1-ol?
The canonical SMILES for (2S)-2-(4-methylsulfanylbutylamino)butan-1-ol is CC[C@@H](CO)NCCCCSC.
What is the InChIKey of (2S)-2-(4-methylsulfanylbutylamino)butan-1-ol?
The InChIKey is XMMNUFZMRRRFSX-VIFPVBQESA-N. The full InChI is InChI=1S/C9H21NOS/c1-3-9(8-11)10-6-4-5-7-12-2/h9-11H,3-8H2,1-2H3/t9-/m0/s1.
What are the key properties of (2S)-2-(4-methylsulfanylbutylamino)butan-1-ol?
(2S)-2-(4-methylsulfanylbutylamino)butan-1-ol has a molecular weight of 191.34 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methylsulfanylbutylamino)butan-1-ol is sourced from PubChem (CID 103088479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).