3-[2-(methylamino)butylsulfanyl]propan-1-ol

C8H19NOS — CID 66127508

IUPAC3-[2-(methylamino)butylsulfanyl]propan-1-ol
SMILESCCC(CSCCCO)NC
InChIInChI=1S/C8H19NOS/c1-3-8(9-2)7-11-6-4-5-10/h8-10H,3-7H2,1-2H3
InChIKeyZWJYQBIQULBEBE-UHFFFAOYSA-N
MW177.31 g/mol
LogP1.10
Rot. Bonds7

About 3-[2-(methylamino)butylsulfanyl]propan-1-ol

3-[2-(methylamino)butylsulfanyl]propan-1-ol (PubChem CID 66127508) has the molecular formula C8H19NOS and a molecular weight of 177.31 g/mol. Its IUPAC name is 3-[2-(methylamino)butylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-(methylamino)butylsulfanyl]propan-1-ol
PubChem CID66127508
Molecular FormulaC8H19NOS
Molecular Weight177.31 g/mol
Exact Mass177.12
IUPAC Name3-[2-(methylamino)butylsulfanyl]propan-1-ol
SMILESCCC(CSCCCO)NC
InChIInChI=1S/C8H19NOS/c1-3-8(9-2)7-11-6-4-5-10/h8-10H,3-7H2,1-2H3
InChIKeyZWJYQBIQULBEBE-UHFFFAOYSA-N
XLogP1.10
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.31
LogP ≤ 51.10
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

3-butylsulfanyl-2-(methylamino)propan-1-ol
CID 64821482
N-methyl-1-(2-methylpropylsulfanyl)butan-2-amine
CID 64610491
2-[2-(ethylamino)butylsulfanyl]ethanol
CID 64612947
4-(3-methoxypropylsulfanyl)-3-(methylamino)butan-1-ol
CID 64928738
2-(methylamino)-4-(2-methylbutylsulfanyl)butan-1-ol
CID 107764835
N-methyl-1-pentylsulfanylpentan-2-amine
CID 107763052
2-(ethylamino)-3-(3-hydroxypropylsulfanyl)propanenitrile
CID 66128106
3-[4-(methylamino)hexylsulfanyl]butan-1-ol
CID 106808476
1-(3-hydroxypropylsulfanyl)pentan-3-ol
CID 153445039
ethane;ethanol;methane;2-(methylamino)butan-1-ol;pentane
CID 143378994
4-(2-hydroxypropylsulfanyl)butan-1-ol
CID 141337745
1-[2-(3-hydroxypropylsulfanyl)ethylamino]butan-2-ol
CID 106310213

Frequently Asked Questions

What is the IUPAC name of 3-[2-(methylamino)butylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-(methylamino)butylsulfanyl]propan-1-ol (CID 66127508) is 3-[2-(methylamino)butylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-(methylamino)butylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-(methylamino)butylsulfanyl]propan-1-ol is CCC(CSCCCO)NC.
What is the InChIKey of 3-[2-(methylamino)butylsulfanyl]propan-1-ol?
The InChIKey is ZWJYQBIQULBEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NOS/c1-3-8(9-2)7-11-6-4-5-10/h8-10H,3-7H2,1-2H3.
What are the key properties of 3-[2-(methylamino)butylsulfanyl]propan-1-ol?
3-[2-(methylamino)butylsulfanyl]propan-1-ol has a molecular weight of 177.31 g/mol, XLogP of 1.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methylamino)butylsulfanyl]propan-1-ol is sourced from PubChem (CID 66127508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).