1-[2-hydroxy-3-propyl-4-[3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]phenyl]ethanone

C16H20N2O3S3 — CID 14723563

IUPAC1-[2-hydroxy-3-propyl-4-[3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]phenyl]ethanone
SMILESCCCc1c(OCCCSc2n[nH]c(=S)s2)ccc(C(C)=O)c1O
InChIInChI=1S/C16H20N2O3S3/c1-3-5-12-13(7-6-11(10(2)19)14(12)20)21-8-4-9-23-16-18-17-15(22)24-16/h6-7,20H,3-5,8-9H2,1-2H3,(H,17,22)
InChIKeyGHUKTMMYZPCVPW-UHFFFAOYSA-N
MW384.55 g/mol
LogP4.62
Rot. Bonds9

About 1-[2-hydroxy-3-propyl-4-[3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]phenyl]ethanone

1-[2-hydroxy-3-propyl-4-[3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]phenyl]ethanone (PubChem CID 14723563) has the molecular formula C16H20N2O3S3 and a molecular weight of 384.55 g/mol. Its IUPAC name is 1-[2-hydroxy-3-propyl-4-[3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-hydroxy-3-propyl-4-[3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]phenyl]ethanone
PubChem CID14723563
Molecular FormulaC16H20N2O3S3
Molecular Weight384.55 g/mol
Exact Mass384.06
IUPAC Name1-[2-hydroxy-3-propyl-4-[3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]phenyl]ethanone
SMILESCCCc1c(OCCCSc2n[nH]c(=S)s2)ccc(C(C)=O)c1O
InChIInChI=1S/C16H20N2O3S3/c1-3-5-12-13(7-6-11(10(2)19)14(12)20)21-8-4-9-23-16-18-17-15(22)24-16/h6-7,20H,3-5,8-9H2,1-2H3,(H,17,22)
InChIKeyGHUKTMMYZPCVPW-UHFFFAOYSA-N
XLogP4.62
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-propyl-4-[3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]phenyl]ethanone?
The IUPAC name of 1-[2-hydroxy-3-propyl-4-[3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]phenyl]ethanone (CID 14723563) is 1-[2-hydroxy-3-propyl-4-[3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-hydroxy-3-propyl-4-[3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-hydroxy-3-propyl-4-[3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]phenyl]ethanone is CCCc1c(OCCCSc2n[nH]c(=S)s2)ccc(C(C)=O)c1O.
What is the InChIKey of 1-[2-hydroxy-3-propyl-4-[3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]phenyl]ethanone?
The InChIKey is GHUKTMMYZPCVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S3/c1-3-5-12-13(7-6-11(10(2)19)14(12)20)21-8-4-9-23-16-18-17-15(22)24-16/h6-7,20H,3-5,8-9H2,1-2H3,(H,17,22).
What are the key properties of 1-[2-hydroxy-3-propyl-4-[3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]phenyl]ethanone?
1-[2-hydroxy-3-propyl-4-[3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]phenyl]ethanone has a molecular weight of 384.55 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-propyl-4-[3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]phenyl]ethanone is sourced from PubChem (CID 14723563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).