3-[4-(methylamino)hexylsulfanyl]butan-1-ol

C11H25NOS — CID 106808476

IUPAC3-[4-(methylamino)hexylsulfanyl]butan-1-ol
SMILESCCC(CCCSC(C)CCO)NC
InChIInChI=1S/C11H25NOS/c1-4-11(12-3)6-5-9-14-10(2)7-8-13/h10-13H,4-9H2,1-3H3
InChIKeyVTVCDNXTQBLHSD-UHFFFAOYSA-N
MW219.39 g/mol
LogP2.27
Rot. Bonds9

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

3-[4-(methylamino)hexylsulfanyl]butan-1-ol (PubChem CID 106808476) has the molecular formula C11H25NOS and a molecular weight of 219.39 g/mol. Its IUPAC name is 3-[4-(methylamino)hexylsulfanyl]butan-1-ol.

Molecular Properties

Compound Name3-[4-(methylamino)hexylsulfanyl]butan-1-ol
PubChem CID106808476
Molecular FormulaC11H25NOS
Molecular Weight219.39 g/mol
Exact Mass219.17
IUPAC Name3-[4-(methylamino)hexylsulfanyl]butan-1-ol
SMILESCCC(CCCSC(C)CCO)NC
InChIInChI=1S/C11H25NOS/c1-4-11(12-3)6-5-9-14-10(2)7-8-13/h10-13H,4-9H2,1-3H3
InChIKeyVTVCDNXTQBLHSD-UHFFFAOYSA-N
XLogP2.27
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.39
LogP ≤ 52.27
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

(5S)-5-(hexylsulfanylmethyl)pyrrolidin-2-ol
CID 56666096
3-[2-(6,6,6-Trifluorohexan-2-ylamino)ethylsulfanyl]propan-1-ol
CID 104924803
2-Methylsulfanyl-3-(6,6,6-trifluorohexan-2-ylamino)butan-1-ol
CID 113586356
(2S)-4-methylsulfanyl-2-(propan-2-ylamino)butan-1-ol
CID 57863403
3-[2-(Methylamino)propylsulfanyl]propan-1-ol
CID 66128371
5-(Hexylsulfanylmethyl)pyrrolidin-2-ol
CID 71116074
2-Amino-5-propylsulfanylpentan-1-ol
CID 87404305
2-(6-Aminohexylamino)-3-(2-hydroxyethylsulfanyl)propan-1-ol
CID 122434082
4-(Hydroxymethylamino)-2-propylsulfanylbutan-1-ol
CID 122434335
2-[3-(Cyclohexylamino)propylsulfanyl]ethanol
CID 122544653
Ethane;(3-propylthiomorpholin-2-yl)methanol
CID 143180579
3-Methyl-3-[2-(methylamino)propylsulfanyl]butan-1-ol
CID 146342037

Frequently Asked Questions

What is the IUPAC name of 3-[4-(methylamino)hexylsulfanyl]butan-1-ol?
The IUPAC name of 3-[4-(methylamino)hexylsulfanyl]butan-1-ol (CID 106808476) is 3-[4-(methylamino)hexylsulfanyl]butan-1-ol.
What is the SMILES notation for 3-[4-(methylamino)hexylsulfanyl]butan-1-ol?
The canonical SMILES for 3-[4-(methylamino)hexylsulfanyl]butan-1-ol is CCC(CCCSC(C)CCO)NC.
What is the InChIKey of 3-[4-(methylamino)hexylsulfanyl]butan-1-ol?
The InChIKey is VTVCDNXTQBLHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25NOS/c1-4-11(12-3)6-5-9-14-10(2)7-8-13/h10-13H,4-9H2,1-3H3.
What are the key properties of 3-[4-(methylamino)hexylsulfanyl]butan-1-ol?
3-[4-(methylamino)hexylsulfanyl]butan-1-ol has a molecular weight of 219.39 g/mol, XLogP of 2.27, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methylamino)hexylsulfanyl]butan-1-ol is sourced from PubChem (CID 106808476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).