3-(4-hydroxybutylamino)-2-methylsulfanylbutan-1-ol

C9H21NO2S — CID 106160735

IUPAC3-(4-hydroxybutylamino)-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)NCCCCO
InChIInChI=1S/C9H21NO2S/c1-8(9(7-12)13-2)10-5-3-4-6-11/h8-12H,3-7H2,1-2H3
InChIKeyMXBILJLVWGJQBF-UHFFFAOYSA-N
MW207.34 g/mol
LogP0.46
Rot. Bonds8

About 3-(4-hydroxybutylamino)-2-methylsulfanylbutan-1-ol

3-(4-hydroxybutylamino)-2-methylsulfanylbutan-1-ol (PubChem CID 106160735) has the molecular formula C9H21NO2S and a molecular weight of 207.34 g/mol. Its IUPAC name is 3-(4-hydroxybutylamino)-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-(4-hydroxybutylamino)-2-methylsulfanylbutan-1-ol
PubChem CID106160735
Molecular FormulaC9H21NO2S
Molecular Weight207.34 g/mol
Exact Mass207.13
IUPAC Name3-(4-hydroxybutylamino)-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)NCCCCO
InChIInChI=1S/C9H21NO2S/c1-8(9(7-12)13-2)10-5-3-4-6-11/h8-12H,3-7H2,1-2H3
InChIKeyMXBILJLVWGJQBF-UHFFFAOYSA-N
XLogP0.46
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2S)-2-hydroxypropyl]amino]-2-methylsulfanylbutan-1-ol
CID 106160798
N'-hydroxy-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanimidamide
CID 106161765
3-[2-(3-methylbutoxy)ethylamino]-2-methylsulfanylbutan-1-ol
CID 106160608
6-(1-hydroxyethylamino)hexan-1-ol
CID 57216176
6-(1,1-difluoropropan-2-ylamino)hexan-1-ol
CID 107849401
N-ethyl-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanamide
CID 106160739
4-(propan-2-ylamino)butan-1-ol
CID 12950986
3-(2-bromoprop-2-enylamino)-2-methylsulfanylbutan-1-ol
CID 106160834
3-(2,2-dimethoxyethylamino)-2-methylsulfanylbutan-1-ol
CID 106158604
2-amino-3-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]propanamide
CID 106162327
3-methyl-2-methylsulfanylbutan-1-ol
CID 117035456
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(propan-2-ylamino)propanamide
CID 106161447

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybutylamino)-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-(4-hydroxybutylamino)-2-methylsulfanylbutan-1-ol (CID 106160735) is 3-(4-hydroxybutylamino)-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-(4-hydroxybutylamino)-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-(4-hydroxybutylamino)-2-methylsulfanylbutan-1-ol is CSC(CO)C(C)NCCCCO.
What is the InChIKey of 3-(4-hydroxybutylamino)-2-methylsulfanylbutan-1-ol?
The InChIKey is MXBILJLVWGJQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO2S/c1-8(9(7-12)13-2)10-5-3-4-6-11/h8-12H,3-7H2,1-2H3.
What are the key properties of 3-(4-hydroxybutylamino)-2-methylsulfanylbutan-1-ol?
3-(4-hydroxybutylamino)-2-methylsulfanylbutan-1-ol has a molecular weight of 207.34 g/mol, XLogP of 0.46, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybutylamino)-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 106160735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).