2-cyclopropyl-3-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)propan-1-ol

C13H27NOS — CID 64819239

IUPAC2-cyclopropyl-3-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)propan-1-ol
SMILESCC(C)CSCC(CO)(NC(C)C)C1CC1
InChIInChI=1S/C13H27NOS/c1-10(2)7-16-9-13(8-15,12-5-6-12)14-11(3)4/h10-12,14-15H,5-9H2,1-4H3
InChIKeyFESQDRCRNQBTLY-UHFFFAOYSA-N
MW245.43 g/mol
LogP2.51
Rot. Bonds8

About 2-cyclopropyl-3-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)propan-1-ol

2-cyclopropyl-3-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)propan-1-ol (PubChem CID 64819239) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is 2-cyclopropyl-3-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)propan-1-ol.

Molecular Properties

Compound Name2-cyclopropyl-3-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)propan-1-ol
PubChem CID64819239
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC Name2-cyclopropyl-3-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)propan-1-ol
SMILESCC(C)CSCC(CO)(NC(C)C)C1CC1
InChIInChI=1S/C13H27NOS/c1-10(2)7-16-9-13(8-15,12-5-6-12)14-11(3)4/h10-12,14-15H,5-9H2,1-4H3
InChIKeyFESQDRCRNQBTLY-UHFFFAOYSA-N
XLogP2.51
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.43
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)propan-1-ol?
The IUPAC name of 2-cyclopropyl-3-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)propan-1-ol (CID 64819239) is 2-cyclopropyl-3-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)propan-1-ol.
What is the SMILES notation for 2-cyclopropyl-3-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)propan-1-ol?
The canonical SMILES for 2-cyclopropyl-3-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)propan-1-ol is CC(C)CSCC(CO)(NC(C)C)C1CC1.
What is the InChIKey of 2-cyclopropyl-3-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)propan-1-ol?
The InChIKey is FESQDRCRNQBTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS/c1-10(2)7-16-9-13(8-15,12-5-6-12)14-11(3)4/h10-12,14-15H,5-9H2,1-4H3.
What are the key properties of 2-cyclopropyl-3-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)propan-1-ol?
2-cyclopropyl-3-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)propan-1-ol has a molecular weight of 245.43 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)propan-1-ol is sourced from PubChem (CID 64819239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).