3-[5-(propylamino)hexylsulfanyl]butan-1-ol

C13H29NOS — CID 66137562

IUPAC3-[5-(propylamino)hexylsulfanyl]butan-1-ol
SMILESCCCNC(C)CCCCSC(C)CCO
InChIInChI=1S/C13H29NOS/c1-4-9-14-12(2)7-5-6-11-16-13(3)8-10-15/h12-15H,4-11H2,1-3H3
InChIKeyUEZXNFYJTMKIKU-UHFFFAOYSA-N
MW247.45 g/mol
LogP3.05
Rot. Bonds11

About 3-[5-(propylamino)hexylsulfanyl]butan-1-ol

3-[5-(propylamino)hexylsulfanyl]butan-1-ol (PubChem CID 66137562) has the molecular formula C13H29NOS and a molecular weight of 247.45 g/mol. Its IUPAC name is 3-[5-(propylamino)hexylsulfanyl]butan-1-ol.

Molecular Properties

Compound Name3-[5-(propylamino)hexylsulfanyl]butan-1-ol
PubChem CID66137562
Molecular FormulaC13H29NOS
Molecular Weight247.45 g/mol
Exact Mass247.20
IUPAC Name3-[5-(propylamino)hexylsulfanyl]butan-1-ol
SMILESCCCNC(C)CCCCSC(C)CCO
InChIInChI=1S/C13H29NOS/c1-4-9-14-12(2)7-5-6-11-16-13(3)8-10-15/h12-15H,4-11H2,1-3H3
InChIKeyUEZXNFYJTMKIKU-UHFFFAOYSA-N
XLogP3.05
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.45
LogP ≤ 53.05
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

N-propylnonan-2-amine
CID 43129664
3-[2-(ethylamino)ethylsulfanyl]butan-1-ol
CID 66135947
4-butylsulfanyl-N-propylpentan-2-amine
CID 64703228
4-butan-2-ylsulfanyl-N-propylbutan-2-amine
CID 64614458
3-(octylamino)butan-1-ol
CID 83177243
6-(2-methylbutylsulfanyl)-N-propylhexan-2-amine
CID 107763800
(4R)-4-(octylamino)pentan-1-ol
CID 98118615
2-[2-(hexadecan-2-ylamino)ethylamino]ethanol
CID 102117969
3-[4-(methylamino)hexylsulfanyl]butan-1-ol
CID 106808476
N-(4-methylsulfanylbutyl)hexan-2-amine
CID 115721503
N-heptan-2-ylheptan-1-amine
CID 43572726
N-octan-2-ylnonan-1-amine
CID 63491715

Frequently Asked Questions

What is the IUPAC name of 3-[5-(propylamino)hexylsulfanyl]butan-1-ol?
The IUPAC name of 3-[5-(propylamino)hexylsulfanyl]butan-1-ol (CID 66137562) is 3-[5-(propylamino)hexylsulfanyl]butan-1-ol.
What is the SMILES notation for 3-[5-(propylamino)hexylsulfanyl]butan-1-ol?
The canonical SMILES for 3-[5-(propylamino)hexylsulfanyl]butan-1-ol is CCCNC(C)CCCCSC(C)CCO.
What is the InChIKey of 3-[5-(propylamino)hexylsulfanyl]butan-1-ol?
The InChIKey is UEZXNFYJTMKIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NOS/c1-4-9-14-12(2)7-5-6-11-16-13(3)8-10-15/h12-15H,4-11H2,1-3H3.
What are the key properties of 3-[5-(propylamino)hexylsulfanyl]butan-1-ol?
3-[5-(propylamino)hexylsulfanyl]butan-1-ol has a molecular weight of 247.45 g/mol, XLogP of 3.05, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(propylamino)hexylsulfanyl]butan-1-ol is sourced from PubChem (CID 66137562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).