3-[4-(ethylamino)heptan-3-ylsulfanyl]butan-1-ol

C13H29NOS — CID 66137114

IUPAC3-[4-(ethylamino)heptan-3-ylsulfanyl]butan-1-ol
SMILESCCCC(NCC)C(CC)SC(C)CCO
InChIInChI=1S/C13H29NOS/c1-5-8-12(14-7-3)13(6-2)16-11(4)9-10-15/h11-15H,5-10H2,1-4H3
InChIKeyBIOMWSUVHXVEPM-UHFFFAOYSA-N
MW247.45 g/mol
LogP3.05
Rot. Bonds10

About 3-[4-(ethylamino)heptan-3-ylsulfanyl]butan-1-ol

3-[4-(ethylamino)heptan-3-ylsulfanyl]butan-1-ol (PubChem CID 66137114) has the molecular formula C13H29NOS and a molecular weight of 247.45 g/mol. Its IUPAC name is 3-[4-(ethylamino)heptan-3-ylsulfanyl]butan-1-ol.

Molecular Properties

Compound Name3-[4-(ethylamino)heptan-3-ylsulfanyl]butan-1-ol
PubChem CID66137114
Molecular FormulaC13H29NOS
Molecular Weight247.45 g/mol
Exact Mass247.20
IUPAC Name3-[4-(ethylamino)heptan-3-ylsulfanyl]butan-1-ol
SMILESCCCC(NCC)C(CC)SC(C)CCO
InChIInChI=1S/C13H29NOS/c1-5-8-12(14-7-3)13(6-2)16-11(4)9-10-15/h11-15H,5-10H2,1-4H3
InChIKeyBIOMWSUVHXVEPM-UHFFFAOYSA-N
XLogP3.05
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
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

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Related Compounds

N-ethyl-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylheptan-4-amine
CID 65040959
3-(ethylamino)butan-1-ol
CID 12636119
2-(4-hydroxybutan-2-ylsulfanyl)pentanehydrazide
CID 83047696
N-ethyl-2-propan-2-ylsulfanylpentan-3-amine
CID 64632850
3-(3-aminopentan-2-ylsulfanyl)butan-1-ol
CID 66138895
N-ethyl-1,1-difluoropentan-2-amine
CID 80604281
N-ethyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]heptan-4-amine
CID 113298908
2-(4-hydroxybutan-2-ylsulfanyl)butanenitrile
CID 66136987
N,5-diethyl-7-methylnonan-4-amine
CID 83051953
3-amino-2-(4-hydroxybutan-2-ylsulfanyl)-4-methylpentan-1-ol
CID 114370636
(4S)-N-ethyl-5-methylnonan-4-amine
CID 138564824
N-ethyl-2,2,3-trimethylheptan-4-amine
CID 83050802

Frequently Asked Questions

What is the IUPAC name of 3-[4-(ethylamino)heptan-3-ylsulfanyl]butan-1-ol?
The IUPAC name of 3-[4-(ethylamino)heptan-3-ylsulfanyl]butan-1-ol (CID 66137114) is 3-[4-(ethylamino)heptan-3-ylsulfanyl]butan-1-ol.
What is the SMILES notation for 3-[4-(ethylamino)heptan-3-ylsulfanyl]butan-1-ol?
The canonical SMILES for 3-[4-(ethylamino)heptan-3-ylsulfanyl]butan-1-ol is CCCC(NCC)C(CC)SC(C)CCO.
What is the InChIKey of 3-[4-(ethylamino)heptan-3-ylsulfanyl]butan-1-ol?
The InChIKey is BIOMWSUVHXVEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NOS/c1-5-8-12(14-7-3)13(6-2)16-11(4)9-10-15/h11-15H,5-10H2,1-4H3.
What are the key properties of 3-[4-(ethylamino)heptan-3-ylsulfanyl]butan-1-ol?
3-[4-(ethylamino)heptan-3-ylsulfanyl]butan-1-ol has a molecular weight of 247.45 g/mol, XLogP of 3.05, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(ethylamino)heptan-3-ylsulfanyl]butan-1-ol is sourced from PubChem (CID 66137114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).