1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-propan-2-yloxypropan-2-ol

C9H16N2O2S3 — CID 78912068

IUPAC1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-propan-2-yloxypropan-2-ol
SMILESCSc1nnc(SCC(O)COC(C)C)s1
InChIInChI=1S/C9H16N2O2S3/c1-6(2)13-4-7(12)5-15-9-11-10-8(14-3)16-9/h6-7,12H,4-5H2,1-3H3
InChIKeyASLVECOFWSJWNO-UHFFFAOYSA-N
MW280.44 g/mol
LogP2.14
Rot. Bonds7

About 1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-propan-2-yloxypropan-2-ol

1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-propan-2-yloxypropan-2-ol (PubChem CID 78912068) has the molecular formula C9H16N2O2S3 and a molecular weight of 280.44 g/mol. Its IUPAC name is 1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

Compound Name1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-propan-2-yloxypropan-2-ol
PubChem CID78912068
Molecular FormulaC9H16N2O2S3
Molecular Weight280.44 g/mol
Exact Mass280.04
IUPAC Name1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-propan-2-yloxypropan-2-ol
SMILESCSc1nnc(SCC(O)COC(C)C)s1
InChIInChI=1S/C9H16N2O2S3/c1-6(2)13-4-7(12)5-15-9-11-10-8(14-3)16-9/h6-7,12H,4-5H2,1-3H3
InChIKeyASLVECOFWSJWNO-UHFFFAOYSA-N
XLogP2.14
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-propan-2-yloxypropan-2-ol?
The IUPAC name of 1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-propan-2-yloxypropan-2-ol (CID 78912068) is 1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-propan-2-yloxypropan-2-ol.
What is the SMILES notation for 1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-propan-2-yloxypropan-2-ol?
The canonical SMILES for 1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-propan-2-yloxypropan-2-ol is CSc1nnc(SCC(O)COC(C)C)s1.
What is the InChIKey of 1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-propan-2-yloxypropan-2-ol?
The InChIKey is ASLVECOFWSJWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S3/c1-6(2)13-4-7(12)5-15-9-11-10-8(14-3)16-9/h6-7,12H,4-5H2,1-3H3.
What are the key properties of 1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-propan-2-yloxypropan-2-ol?
1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-propan-2-yloxypropan-2-ol has a molecular weight of 280.44 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 78912068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).