2-methylsulfanyl-5-[11-(prop-1-en-2-yloxymethoxy)undecylsulfanyl]-1,3,4-thiadiazole

C18H32N2O2S3 — CID 20740540

IUPAC2-methylsulfanyl-5-[11-(prop-1-en-2-yloxymethoxy)undecylsulfanyl]-1,3,4-thiadiazole
SMILESC=C(C)OCOCCCCCCCCCCCSc1nnc(SC)s1
InChIInChI=1S/C18H32N2O2S3/c1-16(2)22-15-21-13-11-9-7-5-4-6-8-10-12-14-24-18-20-19-17(23-3)25-18/h1,4-15H2,2-3H3
InChIKeyCRCLPSQYVLSGLZ-UHFFFAOYSA-N
MW404.67 g/mol
LogP6.39
Rot. Bonds17

About 2-methylsulfanyl-5-[11-(prop-1-en-2-yloxymethoxy)undecylsulfanyl]-1,3,4-thiadiazole

2-methylsulfanyl-5-[11-(prop-1-en-2-yloxymethoxy)undecylsulfanyl]-1,3,4-thiadiazole (PubChem CID 20740540) has the molecular formula C18H32N2O2S3 and a molecular weight of 404.67 g/mol. Its IUPAC name is 2-methylsulfanyl-5-[11-(prop-1-en-2-yloxymethoxy)undecylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methylsulfanyl-5-[11-(prop-1-en-2-yloxymethoxy)undecylsulfanyl]-1,3,4-thiadiazole
PubChem CID20740540
Molecular FormulaC18H32N2O2S3
Molecular Weight404.67 g/mol
Exact Mass404.16
IUPAC Name2-methylsulfanyl-5-[11-(prop-1-en-2-yloxymethoxy)undecylsulfanyl]-1,3,4-thiadiazole
SMILESC=C(C)OCOCCCCCCCCCCCSc1nnc(SC)s1
InChIInChI=1S/C18H32N2O2S3/c1-16(2)22-15-21-13-11-9-7-5-4-6-8-10-12-14-24-18-20-19-17(23-3)25-18/h1,4-15H2,2-3H3
InChIKeyCRCLPSQYVLSGLZ-UHFFFAOYSA-N
XLogP6.39
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.67
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromopropylsulfanyl)-5-methylsulfanyl-1,3,4-thiadiazole
CID 115382657
6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]hexan-3-amine
CID 106808519
3-methoxy-N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]propan-1-amine
CID 115383736
N-tert-butyl-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]butan-1-amine
CID 115383711
5-(4-methoxybutylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 115626683
2-methyl-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)hexanenitrile
CID 115383408
(5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethanol
CID 4689343
ethyl 2-methyl-2-(methylamino)-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]hexanoate
CID 115383476
1-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]pyrazol-3-amine
CID 113298612
N-[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]propan-1-amine
CID 115383292
2-(methoxymethylsulfanyl)-5-methylsulfanyl-1,3,4-thiadiazole
CID 22889812
10-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]decyl 2-methylprop-2-enoate
CID 139686748

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-[11-(prop-1-en-2-yloxymethoxy)undecylsulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2-methylsulfanyl-5-[11-(prop-1-en-2-yloxymethoxy)undecylsulfanyl]-1,3,4-thiadiazole (CID 20740540) is 2-methylsulfanyl-5-[11-(prop-1-en-2-yloxymethoxy)undecylsulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-methylsulfanyl-5-[11-(prop-1-en-2-yloxymethoxy)undecylsulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-methylsulfanyl-5-[11-(prop-1-en-2-yloxymethoxy)undecylsulfanyl]-1,3,4-thiadiazole is C=C(C)OCOCCCCCCCCCCCSc1nnc(SC)s1.
What is the InChIKey of 2-methylsulfanyl-5-[11-(prop-1-en-2-yloxymethoxy)undecylsulfanyl]-1,3,4-thiadiazole?
The InChIKey is CRCLPSQYVLSGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O2S3/c1-16(2)22-15-21-13-11-9-7-5-4-6-8-10-12-14-24-18-20-19-17(23-3)25-18/h1,4-15H2,2-3H3.
What are the key properties of 2-methylsulfanyl-5-[11-(prop-1-en-2-yloxymethoxy)undecylsulfanyl]-1,3,4-thiadiazole?
2-methylsulfanyl-5-[11-(prop-1-en-2-yloxymethoxy)undecylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 404.67 g/mol, XLogP of 6.39, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-[11-(prop-1-en-2-yloxymethoxy)undecylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 20740540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).