[4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methanol

C14H17N3OS2 — CID 110005305

IUPAC[4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methanol
SMILESOCc1ccc(CSc2nnc(N3CCCC3)s2)cc1
InChIInChI=1S/C14H17N3OS2/c18-9-11-3-5-12(6-4-11)10-19-14-16-15-13(20-14)17-7-1-2-8-17/h3-6,18H,1-2,7-10H2
InChIKeyOCBULKRKLZIBHZ-UHFFFAOYSA-N
MW307.44 g/mol
LogP2.92
Rot. Bonds5

About [4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methanol

[4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methanol (PubChem CID 110005305) has the molecular formula C14H17N3OS2 and a molecular weight of 307.44 g/mol. Its IUPAC name is [4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methanol
PubChem CID110005305
Molecular FormulaC14H17N3OS2
Molecular Weight307.44 g/mol
Exact Mass307.08
IUPAC Name[4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methanol
SMILESOCc1ccc(CSc2nnc(N3CCCC3)s2)cc1
InChIInChI=1S/C14H17N3OS2/c18-9-11-3-5-12(6-4-11)10-19-14-16-15-13(20-14)17-7-1-2-8-17/h3-6,18H,1-2,7-10H2
InChIKeyOCBULKRKLZIBHZ-UHFFFAOYSA-N
XLogP2.92
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methanol?
The IUPAC name of [4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methanol (CID 110005305) is [4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methanol.
What is the SMILES notation for [4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methanol?
The canonical SMILES for [4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methanol is OCc1ccc(CSc2nnc(N3CCCC3)s2)cc1.
What is the InChIKey of [4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methanol?
The InChIKey is OCBULKRKLZIBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS2/c18-9-11-3-5-12(6-4-11)10-19-14-16-15-13(20-14)17-7-1-2-8-17/h3-6,18H,1-2,7-10H2.
What are the key properties of [4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methanol?
[4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methanol has a molecular weight of 307.44 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methanol is sourced from PubChem (CID 110005305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).