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

C13H16N2O2S2 — CID 110005301

IUPAC[4-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methanol
SMILESCC(C)Oc1nnc(SCc2ccc(CO)cc2)s1
InChIInChI=1S/C13H16N2O2S2/c1-9(2)17-12-14-15-13(19-12)18-8-11-5-3-10(7-16)4-6-11/h3-6,9,16H,7-8H2,1-2H3
InChIKeyLDMOVLMHWKEPDP-UHFFFAOYSA-N
MW296.42 g/mol
LogP3.11
Rot. Bonds6

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

[4-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methanol (PubChem CID 110005301) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is [4-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methanol
PubChem CID110005301
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Name[4-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methanol
SMILESCC(C)Oc1nnc(SCc2ccc(CO)cc2)s1
InChIInChI=1S/C13H16N2O2S2/c1-9(2)17-12-14-15-13(19-12)18-8-11-5-3-10(7-16)4-6-11/h3-6,9,16H,7-8H2,1-2H3
InChIKeyLDMOVLMHWKEPDP-UHFFFAOYSA-N
XLogP3.11
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methanol?
The IUPAC name of [4-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methanol (CID 110005301) is [4-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methanol.
What is the SMILES notation for [4-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methanol?
The canonical SMILES for [4-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methanol is CC(C)Oc1nnc(SCc2ccc(CO)cc2)s1.
What is the InChIKey of [4-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methanol?
The InChIKey is LDMOVLMHWKEPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-9(2)17-12-14-15-13(19-12)18-8-11-5-3-10(7-16)4-6-11/h3-6,9,16H,7-8H2,1-2H3.
What are the key properties of [4-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methanol?
[4-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methanol has a molecular weight of 296.42 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-propan-2-yloxy-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]methanol is sourced from PubChem (CID 110005301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).