3-amino-1-benzylsulfanyl-5-methylhexan-2-ol

C14H23NOS — CID 54490800

IUPAC3-amino-1-benzylsulfanyl-5-methylhexan-2-ol
SMILESCC(C)CC(N)C(O)CSCc1ccccc1
InChIInChI=1S/C14H23NOS/c1-11(2)8-13(15)14(16)10-17-9-12-6-4-3-5-7-12/h3-7,11,13-14,16H,8-10,15H2,1-2H3
InChIKeyXVONACMWLGMBOG-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.65
Rot. Bonds7

About 3-amino-1-benzylsulfanyl-5-methylhexan-2-ol

3-amino-1-benzylsulfanyl-5-methylhexan-2-ol (PubChem CID 54490800) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 3-amino-1-benzylsulfanyl-5-methylhexan-2-ol.

Molecular Properties

Compound Name3-amino-1-benzylsulfanyl-5-methylhexan-2-ol
PubChem CID54490800
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name3-amino-1-benzylsulfanyl-5-methylhexan-2-ol
SMILESCC(C)CC(N)C(O)CSCc1ccccc1
InChIInChI=1S/C14H23NOS/c1-11(2)8-13(15)14(16)10-17-9-12-6-4-3-5-7-12/h3-7,11,13-14,16H,8-10,15H2,1-2H3
InChIKeyXVONACMWLGMBOG-UHFFFAOYSA-N
XLogP2.65
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-benzylsulfanyl-5-methylhexan-2-ol?
The IUPAC name of 3-amino-1-benzylsulfanyl-5-methylhexan-2-ol (CID 54490800) is 3-amino-1-benzylsulfanyl-5-methylhexan-2-ol.
What is the SMILES notation for 3-amino-1-benzylsulfanyl-5-methylhexan-2-ol?
The canonical SMILES for 3-amino-1-benzylsulfanyl-5-methylhexan-2-ol is CC(C)CC(N)C(O)CSCc1ccccc1.
What is the InChIKey of 3-amino-1-benzylsulfanyl-5-methylhexan-2-ol?
The InChIKey is XVONACMWLGMBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-11(2)8-13(15)14(16)10-17-9-12-6-4-3-5-7-12/h3-7,11,13-14,16H,8-10,15H2,1-2H3.
What are the key properties of 3-amino-1-benzylsulfanyl-5-methylhexan-2-ol?
3-amino-1-benzylsulfanyl-5-methylhexan-2-ol has a molecular weight of 253.41 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-benzylsulfanyl-5-methylhexan-2-ol is sourced from PubChem (CID 54490800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).