2-[(5,5-dimethylthian-3-yl)amino]-1-phenylethanol

C15H23NOS — CID 79955614

IUPAC2-[(5,5-dimethylthian-3-yl)amino]-1-phenylethanol
SMILESCC1(C)CSCC(NCC(O)c2ccccc2)C1
InChIInChI=1S/C15H23NOS/c1-15(2)8-13(10-18-11-15)16-9-14(17)12-6-4-3-5-7-12/h3-7,13-14,16-17H,8-11H2,1-2H3
InChIKeyVGJYCZYFFJKYNV-UHFFFAOYSA-N
MW265.42 g/mol
LogP2.84
Rot. Bonds4

About 2-[(5,5-dimethylthian-3-yl)amino]-1-phenylethanol

2-[(5,5-dimethylthian-3-yl)amino]-1-phenylethanol (PubChem CID 79955614) has the molecular formula C15H23NOS and a molecular weight of 265.42 g/mol. Its IUPAC name is 2-[(5,5-dimethylthian-3-yl)amino]-1-phenylethanol.

Molecular Properties

Compound Name2-[(5,5-dimethylthian-3-yl)amino]-1-phenylethanol
PubChem CID79955614
Molecular FormulaC15H23NOS
Molecular Weight265.42 g/mol
Exact Mass265.15
IUPAC Name2-[(5,5-dimethylthian-3-yl)amino]-1-phenylethanol
SMILESCC1(C)CSCC(NCC(O)c2ccccc2)C1
InChIInChI=1S/C15H23NOS/c1-15(2)8-13(10-18-11-15)16-9-14(17)12-6-4-3-5-7-12/h3-7,13-14,16-17H,8-11H2,1-2H3
InChIKeyVGJYCZYFFJKYNV-UHFFFAOYSA-N
XLogP2.84
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,5-dimethylthian-3-yl)amino]-1-phenylethanol?
The IUPAC name of 2-[(5,5-dimethylthian-3-yl)amino]-1-phenylethanol (CID 79955614) is 2-[(5,5-dimethylthian-3-yl)amino]-1-phenylethanol.
What is the SMILES notation for 2-[(5,5-dimethylthian-3-yl)amino]-1-phenylethanol?
The canonical SMILES for 2-[(5,5-dimethylthian-3-yl)amino]-1-phenylethanol is CC1(C)CSCC(NCC(O)c2ccccc2)C1.
What is the InChIKey of 2-[(5,5-dimethylthian-3-yl)amino]-1-phenylethanol?
The InChIKey is VGJYCZYFFJKYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS/c1-15(2)8-13(10-18-11-15)16-9-14(17)12-6-4-3-5-7-12/h3-7,13-14,16-17H,8-11H2,1-2H3.
What are the key properties of 2-[(5,5-dimethylthian-3-yl)amino]-1-phenylethanol?
2-[(5,5-dimethylthian-3-yl)amino]-1-phenylethanol has a molecular weight of 265.42 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5-dimethylthian-3-yl)amino]-1-phenylethanol is sourced from PubChem (CID 79955614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).