2-cyclopropyl-2-(ethylamino)-3-pentylsulfanylpropan-1-ol

C13H27NOS — CID 107764647

IUPAC2-cyclopropyl-2-(ethylamino)-3-pentylsulfanylpropan-1-ol
SMILESCCCCCSCC(CO)(NCC)C1CC1
InChIInChI=1S/C13H27NOS/c1-3-5-6-9-16-11-13(10-15,14-4-2)12-7-8-12/h12,14-15H,3-11H2,1-2H3
InChIKeyNPKIMAXKODAHER-UHFFFAOYSA-N
MW245.43 g/mol
LogP2.66
Rot. Bonds10

About 2-cyclopropyl-2-(ethylamino)-3-pentylsulfanylpropan-1-ol

2-cyclopropyl-2-(ethylamino)-3-pentylsulfanylpropan-1-ol (PubChem CID 107764647) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is 2-cyclopropyl-2-(ethylamino)-3-pentylsulfanylpropan-1-ol.

Molecular Properties

Compound Name2-cyclopropyl-2-(ethylamino)-3-pentylsulfanylpropan-1-ol
PubChem CID107764647
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC Name2-cyclopropyl-2-(ethylamino)-3-pentylsulfanylpropan-1-ol
SMILESCCCCCSCC(CO)(NCC)C1CC1
InChIInChI=1S/C13H27NOS/c1-3-5-6-9-16-11-13(10-15,14-4-2)12-7-8-12/h12,14-15H,3-11H2,1-2H3
InChIKeyNPKIMAXKODAHER-UHFFFAOYSA-N
XLogP2.66
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.43
LogP ≤ 52.66
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

2-(Propan-2-ylamino)-2-(thian-4-yl)ethanol
CID 121367682
2-[[2-(1-Aminobutylsulfanyl)-1-hydroxyethyl]amino]-4-methylpentan-1-ol
CID 163559036
[3-(Cyclopropylmethylamino)thiolan-3-yl]methanol
CID 61054223
[3-(2-Methylpropylamino)thiolan-3-yl]methanol
CID 61055139
2-(Cyclopropylmethylamino)-4-methylsulfanylbutan-1-ol
CID 61056863
4-Methyl-2-[(thiolan-3-yl)amino]pentan-1-ol
CID 61242208
4-Methyl-2-[(thian-4-yl)amino]pentan-1-ol
CID 61246708
4-Methyl-2-(3-methylsulfanylpropylamino)pentan-1-ol
CID 61247429
[4-(2-Methylpropylamino)thian-4-yl]methanol
CID 61338166
[4-(Cyclopropylmethylamino)thian-4-yl]methanol
CID 61338367
4-Methyl-2-[(thian-3-yl)amino]pentan-1-ol
CID 62871291
[3-(Propan-2-ylamino)thian-3-yl]methanol
CID 62872201

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(ethylamino)-3-pentylsulfanylpropan-1-ol?
The IUPAC name of 2-cyclopropyl-2-(ethylamino)-3-pentylsulfanylpropan-1-ol (CID 107764647) is 2-cyclopropyl-2-(ethylamino)-3-pentylsulfanylpropan-1-ol.
What is the SMILES notation for 2-cyclopropyl-2-(ethylamino)-3-pentylsulfanylpropan-1-ol?
The canonical SMILES for 2-cyclopropyl-2-(ethylamino)-3-pentylsulfanylpropan-1-ol is CCCCCSCC(CO)(NCC)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(ethylamino)-3-pentylsulfanylpropan-1-ol?
The InChIKey is NPKIMAXKODAHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS/c1-3-5-6-9-16-11-13(10-15,14-4-2)12-7-8-12/h12,14-15H,3-11H2,1-2H3.
What are the key properties of 2-cyclopropyl-2-(ethylamino)-3-pentylsulfanylpropan-1-ol?
2-cyclopropyl-2-(ethylamino)-3-pentylsulfanylpropan-1-ol has a molecular weight of 245.43 g/mol, XLogP of 2.66, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(ethylamino)-3-pentylsulfanylpropan-1-ol is sourced from PubChem (CID 107764647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).