(3R)-3-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiane 1,1-dioxide

C16H26N4O2S2 — CID 126449740

IUPAC(3R)-3-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiane 1,1-dioxide
SMILESC=CCn1c(SC[C@H]2CCCS(=O)(=O)C2)nnc1C1CCNCC1
InChIInChI=1S/C16H26N4O2S2/c1-2-9-20-15(14-5-7-17-8-6-14)18-19-16(20)23-11-13-4-3-10-24(21,22)12-13/h2,13-14,17H,1,3-12H2/t13-/m1/s1
InChIKeyPYSZGUBIVAYRJY-CYBMUJFWSA-N
MW370.54 g/mol
LogP1.85
Rot. Bonds6

About (3R)-3-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiane 1,1-dioxide

(3R)-3-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiane 1,1-dioxide (PubChem CID 126449740) has the molecular formula C16H26N4O2S2 and a molecular weight of 370.54 g/mol. Its IUPAC name is (3R)-3-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name(3R)-3-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiane 1,1-dioxide
PubChem CID126449740
Molecular FormulaC16H26N4O2S2
Molecular Weight370.54 g/mol
Exact Mass370.15
IUPAC Name(3R)-3-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiane 1,1-dioxide
SMILESC=CCn1c(SC[C@H]2CCCS(=O)(=O)C2)nnc1C1CCNCC1
InChIInChI=1S/C16H26N4O2S2/c1-2-9-20-15(14-5-7-17-8-6-14)18-19-16(20)23-11-13-4-3-10-24(21,22)12-13/h2,13-14,17H,1,3-12H2/t13-/m1/s1
InChIKeyPYSZGUBIVAYRJY-CYBMUJFWSA-N
XLogP1.85
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiane 1,1-dioxide?
The IUPAC name of (3R)-3-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiane 1,1-dioxide (CID 126449740) is (3R)-3-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiane 1,1-dioxide.
What is the SMILES notation for (3R)-3-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiane 1,1-dioxide?
The canonical SMILES for (3R)-3-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiane 1,1-dioxide is C=CCn1c(SC[C@H]2CCCS(=O)(=O)C2)nnc1C1CCNCC1.
What is the InChIKey of (3R)-3-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiane 1,1-dioxide?
The InChIKey is PYSZGUBIVAYRJY-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H26N4O2S2/c1-2-9-20-15(14-5-7-17-8-6-14)18-19-16(20)23-11-13-4-3-10-24(21,22)12-13/h2,13-14,17H,1,3-12H2/t13-/m1/s1.
What are the key properties of (3R)-3-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiane 1,1-dioxide?
(3R)-3-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiane 1,1-dioxide has a molecular weight of 370.54 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(5-piperidin-4-yl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]thiane 1,1-dioxide is sourced from PubChem (CID 126449740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).