1-[1-(2-methylpropylsulfanyl)propan-2-ylamino]pentan-3-ol

C12H27NOS — CID 115729242

IUPAC1-[1-(2-methylpropylsulfanyl)propan-2-ylamino]pentan-3-ol
SMILESCCC(O)CCNC(C)CSCC(C)C
InChIInChI=1S/C12H27NOS/c1-5-12(14)6-7-13-11(4)9-15-8-10(2)3/h10-14H,5-9H2,1-4H3
InChIKeyFGERQPLVSJLVMT-UHFFFAOYSA-N
MW233.42 g/mol
LogP2.51
Rot. Bonds9

About 1-[1-(2-methylpropylsulfanyl)propan-2-ylamino]pentan-3-ol

1-[1-(2-methylpropylsulfanyl)propan-2-ylamino]pentan-3-ol (PubChem CID 115729242) has the molecular formula C12H27NOS and a molecular weight of 233.42 g/mol. Its IUPAC name is 1-[1-(2-methylpropylsulfanyl)propan-2-ylamino]pentan-3-ol.

Molecular Properties

Compound Name1-[1-(2-methylpropylsulfanyl)propan-2-ylamino]pentan-3-ol
PubChem CID115729242
Molecular FormulaC12H27NOS
Molecular Weight233.42 g/mol
Exact Mass233.18
IUPAC Name1-[1-(2-methylpropylsulfanyl)propan-2-ylamino]pentan-3-ol
SMILESCCC(O)CCNC(C)CSCC(C)C
InChIInChI=1S/C12H27NOS/c1-5-12(14)6-7-13-11(4)9-15-8-10(2)3/h10-14H,5-9H2,1-4H3
InChIKeyFGERQPLVSJLVMT-UHFFFAOYSA-N
XLogP2.51
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.42
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methylpropylsulfanyl)propan-2-ylamino]pentan-3-ol?
The IUPAC name of 1-[1-(2-methylpropylsulfanyl)propan-2-ylamino]pentan-3-ol (CID 115729242) is 1-[1-(2-methylpropylsulfanyl)propan-2-ylamino]pentan-3-ol.
What is the SMILES notation for 1-[1-(2-methylpropylsulfanyl)propan-2-ylamino]pentan-3-ol?
The canonical SMILES for 1-[1-(2-methylpropylsulfanyl)propan-2-ylamino]pentan-3-ol is CCC(O)CCNC(C)CSCC(C)C.
What is the InChIKey of 1-[1-(2-methylpropylsulfanyl)propan-2-ylamino]pentan-3-ol?
The InChIKey is FGERQPLVSJLVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NOS/c1-5-12(14)6-7-13-11(4)9-15-8-10(2)3/h10-14H,5-9H2,1-4H3.
What are the key properties of 1-[1-(2-methylpropylsulfanyl)propan-2-ylamino]pentan-3-ol?
1-[1-(2-methylpropylsulfanyl)propan-2-ylamino]pentan-3-ol has a molecular weight of 233.42 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methylpropylsulfanyl)propan-2-ylamino]pentan-3-ol is sourced from PubChem (CID 115729242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).