2-[[2-(thian-3-ylamino)-4-pyridinyl]methylsulfanyl]ethanol

C13H20N2OS2 — CID 86787643

IUPAC2-[[2-(thian-3-ylamino)-4-pyridinyl]methylsulfanyl]ethanol
SMILESOCCSCc1ccnc(NC2CCCSC2)c1
InChIInChI=1S/C13H20N2OS2/c16-5-7-18-9-11-3-4-14-13(8-11)15-12-2-1-6-17-10-12/h3-4,8,12,16H,1-2,5-7,9-10H2,(H,14,15)
InChIKeyAMEICEHWKBSLQF-UHFFFAOYSA-N
MW284.45 g/mol
LogP2.61
Rot. Bonds6

About 2-[[2-(thian-3-ylamino)-4-pyridinyl]methylsulfanyl]ethanol

2-[[2-(thian-3-ylamino)-4-pyridinyl]methylsulfanyl]ethanol (PubChem CID 86787643) has the molecular formula C13H20N2OS2 and a molecular weight of 284.45 g/mol. Its IUPAC name is 2-[[2-(thian-3-ylamino)-4-pyridinyl]methylsulfanyl]ethanol.

Molecular Properties

Compound Name2-[[2-(thian-3-ylamino)-4-pyridinyl]methylsulfanyl]ethanol
PubChem CID86787643
Molecular FormulaC13H20N2OS2
Molecular Weight284.45 g/mol
Exact Mass284.10
IUPAC Name2-[[2-(thian-3-ylamino)-4-pyridinyl]methylsulfanyl]ethanol
SMILESOCCSCc1ccnc(NC2CCCSC2)c1
InChIInChI=1S/C13H20N2OS2/c16-5-7-18-9-11-3-4-14-13(8-11)15-12-2-1-6-17-10-12/h3-4,8,12,16H,1-2,5-7,9-10H2,(H,14,15)
InChIKeyAMEICEHWKBSLQF-UHFFFAOYSA-N
XLogP2.61
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.45
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(thian-3-ylamino)-4-pyridinyl]methylsulfanyl]ethanol?
The IUPAC name of 2-[[2-(thian-3-ylamino)-4-pyridinyl]methylsulfanyl]ethanol (CID 86787643) is 2-[[2-(thian-3-ylamino)-4-pyridinyl]methylsulfanyl]ethanol.
What is the SMILES notation for 2-[[2-(thian-3-ylamino)-4-pyridinyl]methylsulfanyl]ethanol?
The canonical SMILES for 2-[[2-(thian-3-ylamino)-4-pyridinyl]methylsulfanyl]ethanol is OCCSCc1ccnc(NC2CCCSC2)c1.
What is the InChIKey of 2-[[2-(thian-3-ylamino)-4-pyridinyl]methylsulfanyl]ethanol?
The InChIKey is AMEICEHWKBSLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS2/c16-5-7-18-9-11-3-4-14-13(8-11)15-12-2-1-6-17-10-12/h3-4,8,12,16H,1-2,5-7,9-10H2,(H,14,15).
What are the key properties of 2-[[2-(thian-3-ylamino)-4-pyridinyl]methylsulfanyl]ethanol?
2-[[2-(thian-3-ylamino)-4-pyridinyl]methylsulfanyl]ethanol has a molecular weight of 284.45 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(thian-3-ylamino)-4-pyridinyl]methylsulfanyl]ethanol is sourced from PubChem (CID 86787643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).