2-(cyclopropylamino)-4-(oxolan-2-ylmethylsulfanyl)butan-1-ol

C12H23NO2S — CID 106497539

IUPAC2-(cyclopropylamino)-4-(oxolan-2-ylmethylsulfanyl)butan-1-ol
SMILESOCC(CCSCC1CCCO1)NC1CC1
InChIInChI=1S/C12H23NO2S/c14-8-11(13-10-3-4-10)5-7-16-9-12-2-1-6-15-12/h10-14H,1-9H2
InChIKeyXKGJJTKWCXHZDR-UHFFFAOYSA-N
MW245.39 g/mol
LogP1.40
Rot. Bonds8

About 2-(cyclopropylamino)-4-(oxolan-2-ylmethylsulfanyl)butan-1-ol

2-(cyclopropylamino)-4-(oxolan-2-ylmethylsulfanyl)butan-1-ol (PubChem CID 106497539) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 2-(cyclopropylamino)-4-(oxolan-2-ylmethylsulfanyl)butan-1-ol.

Molecular Properties

Compound Name2-(cyclopropylamino)-4-(oxolan-2-ylmethylsulfanyl)butan-1-ol
PubChem CID106497539
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name2-(cyclopropylamino)-4-(oxolan-2-ylmethylsulfanyl)butan-1-ol
SMILESOCC(CCSCC1CCCO1)NC1CC1
InChIInChI=1S/C12H23NO2S/c14-8-11(13-10-3-4-10)5-7-16-9-12-2-1-6-15-12/h10-14H,1-9H2
InChIKeyXKGJJTKWCXHZDR-UHFFFAOYSA-N
XLogP1.40
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(ethylamino)-4-(oxolan-2-ylmethylsulfanyl)butan-1-ol
CID 106497590
2-(cyclopropylamino)-3-(oxolan-2-ylmethylsulfanyl)propanoic acid
CID 106495612
2-(cyclohexylamino)-4-ethylsulfanylbutan-1-ol
CID 116504832
(2S)-2-[[(2R)-oxolan-2-yl]methylsulfanylmethyl]oxolane
CID 129402242
2-(cyclopropylamino)-4-methylsulfanylbutan-1-ol
CID 61053789
3-(oxolan-2-ylmethylsulfanyl)-N-propan-2-ylpropan-1-amine
CID 106495335
methyl 2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)butanoate
CID 106495709
2-(ethylamino)-4-(oxolan-2-ylmethylsulfanyl)butanamide
CID 106495560
2-methyl-6-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)hexan-1-ol
CID 106497589
4-methylsulfanyl-2-(oxan-4-ylamino)butan-1-ol
CID 115894377
5-(oxolan-2-ylmethylsulfanyl)pentan-1-amine
CID 106495008
10-(oxolan-2-ylmethylsulfanyl)decane-1-thiol
CID 177221877

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-4-(oxolan-2-ylmethylsulfanyl)butan-1-ol?
The IUPAC name of 2-(cyclopropylamino)-4-(oxolan-2-ylmethylsulfanyl)butan-1-ol (CID 106497539) is 2-(cyclopropylamino)-4-(oxolan-2-ylmethylsulfanyl)butan-1-ol.
What is the SMILES notation for 2-(cyclopropylamino)-4-(oxolan-2-ylmethylsulfanyl)butan-1-ol?
The canonical SMILES for 2-(cyclopropylamino)-4-(oxolan-2-ylmethylsulfanyl)butan-1-ol is OCC(CCSCC1CCCO1)NC1CC1.
What is the InChIKey of 2-(cyclopropylamino)-4-(oxolan-2-ylmethylsulfanyl)butan-1-ol?
The InChIKey is XKGJJTKWCXHZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c14-8-11(13-10-3-4-10)5-7-16-9-12-2-1-6-15-12/h10-14H,1-9H2.
What are the key properties of 2-(cyclopropylamino)-4-(oxolan-2-ylmethylsulfanyl)butan-1-ol?
2-(cyclopropylamino)-4-(oxolan-2-ylmethylsulfanyl)butan-1-ol has a molecular weight of 245.39 g/mol, XLogP of 1.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-4-(oxolan-2-ylmethylsulfanyl)butan-1-ol is sourced from PubChem (CID 106497539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).