(5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethanol

C15H28N2OS3 — CID 4689343

IUPAC(5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethanol
SMILESCCCCCCCCCCCCSc1nnc(SCO)s1
InChIInChI=1S/C15H28N2OS3/c1-2-3-4-5-6-7-8-9-10-11-12-19-14-16-17-15(21-14)20-13-18/h18H,2-13H2,1H3
InChIKeyWYJXGHSRQRZUDR-UHFFFAOYSA-N
MW348.60 g/mol
LogP5.59
Rot. Bonds14

About (5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethanol

(5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethanol (PubChem CID 4689343) has the molecular formula C15H28N2OS3 and a molecular weight of 348.60 g/mol. Its IUPAC name is (5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethanol.

Molecular Properties

Compound Name(5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethanol
PubChem CID4689343
Molecular FormulaC15H28N2OS3
Molecular Weight348.60 g/mol
Exact Mass348.14
IUPAC Name(5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethanol
SMILESCCCCCCCCCCCCSc1nnc(SCO)s1
InChIInChI=1S/C15H28N2OS3/c1-2-3-4-5-6-7-8-9-10-11-12-19-14-16-17-15(21-14)20-13-18/h18H,2-13H2,1H3
InChIKeyWYJXGHSRQRZUDR-UHFFFAOYSA-N
XLogP5.59
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.60
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

N'-(5-hexylsulfanyl-1,3,4-thiadiazol-2-yl)-N-hydroxymethanimidamide
CID 2747629
5-butylsulfanyl-N-methyl-1,3,4-thiadiazol-2-amine
CID 14601483
2-butylsulfanyl-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 154361514
N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]hexan-1-amine
CID 62577413
5-dodecylsulfanyl-3H-1,3,4-thiadiazole-2-thione
CID 2818227
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3-dimethylbutanamide
CID 19228550
2-[(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1-methoxypropan-2-yl)acetamide
CID 47111449
1-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,3-trimethylurea
CID 54497622
1-dodecoxy-3-[[5-(3-dodecoxy-2-hydroxypropyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]propan-2-ol
CID 15144521
5-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pentan-1-ol
CID 60613691
6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]hexan-3-amine
CID 106808519
2-(3-bromopropylsulfanyl)-5-methylsulfanyl-1,3,4-thiadiazole
CID 115382657

Frequently Asked Questions

What is the IUPAC name of (5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethanol?
The IUPAC name of (5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethanol (CID 4689343) is (5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethanol.
What is the SMILES notation for (5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethanol?
The canonical SMILES for (5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethanol is CCCCCCCCCCCCSc1nnc(SCO)s1.
What is the InChIKey of (5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethanol?
The InChIKey is WYJXGHSRQRZUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2OS3/c1-2-3-4-5-6-7-8-9-10-11-12-19-14-16-17-15(21-14)20-13-18/h18H,2-13H2,1H3.
What are the key properties of (5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethanol?
(5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethanol has a molecular weight of 348.60 g/mol, XLogP of 5.59, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethanol is sourced from PubChem (CID 4689343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).