3-[1-amino-1-(4-methylphenyl)propan-2-yl]sulfanyl-2-methylpropan-1-ol

C14H23NOS — CID 66102571

IUPAC3-[1-amino-1-(4-methylphenyl)propan-2-yl]sulfanyl-2-methylpropan-1-ol
SMILESCc1ccc(C(N)C(C)SCC(C)CO)cc1
InChIInChI=1S/C14H23NOS/c1-10-4-6-13(7-5-10)14(15)12(3)17-9-11(2)8-16/h4-7,11-12,14,16H,8-9,15H2,1-3H3
InChIKeyMTRSZWRHWDCYFP-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.74
Rot. Bonds6

About 3-[1-amino-1-(4-methylphenyl)propan-2-yl]sulfanyl-2-methylpropan-1-ol

3-[1-amino-1-(4-methylphenyl)propan-2-yl]sulfanyl-2-methylpropan-1-ol (PubChem CID 66102571) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 3-[1-amino-1-(4-methylphenyl)propan-2-yl]sulfanyl-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[1-amino-1-(4-methylphenyl)propan-2-yl]sulfanyl-2-methylpropan-1-ol
PubChem CID66102571
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name3-[1-amino-1-(4-methylphenyl)propan-2-yl]sulfanyl-2-methylpropan-1-ol
SMILESCc1ccc(C(N)C(C)SCC(C)CO)cc1
InChIInChI=1S/C14H23NOS/c1-10-4-6-13(7-5-10)14(15)12(3)17-9-11(2)8-16/h4-7,11-12,14,16H,8-9,15H2,1-3H3
InChIKeyMTRSZWRHWDCYFP-UHFFFAOYSA-N
XLogP2.74
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-amino-1-(4-methylphenyl)propan-2-yl]sulfanyl-2-methylpropan-1-ol?
The IUPAC name of 3-[1-amino-1-(4-methylphenyl)propan-2-yl]sulfanyl-2-methylpropan-1-ol (CID 66102571) is 3-[1-amino-1-(4-methylphenyl)propan-2-yl]sulfanyl-2-methylpropan-1-ol.
What is the SMILES notation for 3-[1-amino-1-(4-methylphenyl)propan-2-yl]sulfanyl-2-methylpropan-1-ol?
The canonical SMILES for 3-[1-amino-1-(4-methylphenyl)propan-2-yl]sulfanyl-2-methylpropan-1-ol is Cc1ccc(C(N)C(C)SCC(C)CO)cc1.
What is the InChIKey of 3-[1-amino-1-(4-methylphenyl)propan-2-yl]sulfanyl-2-methylpropan-1-ol?
The InChIKey is MTRSZWRHWDCYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-10-4-6-13(7-5-10)14(15)12(3)17-9-11(2)8-16/h4-7,11-12,14,16H,8-9,15H2,1-3H3.
What are the key properties of 3-[1-amino-1-(4-methylphenyl)propan-2-yl]sulfanyl-2-methylpropan-1-ol?
3-[1-amino-1-(4-methylphenyl)propan-2-yl]sulfanyl-2-methylpropan-1-ol has a molecular weight of 253.41 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-amino-1-(4-methylphenyl)propan-2-yl]sulfanyl-2-methylpropan-1-ol is sourced from PubChem (CID 66102571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).