6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]hexan-2-amine

C9H17N3S2 — CID 64648507

IUPAC6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]hexan-2-amine
SMILESCc1nnc(SCCCCC(C)N)s1
InChIInChI=1S/C9H17N3S2/c1-7(10)5-3-4-6-13-9-12-11-8(2)14-9/h7H,3-6,10H2,1-2H3
InChIKeyVYRKGZLUWHVWDC-UHFFFAOYSA-N
MW231.39 g/mol
LogP2.46
Rot. Bonds6

About 6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]hexan-2-amine

6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]hexan-2-amine (PubChem CID 64648507) has the molecular formula C9H17N3S2 and a molecular weight of 231.39 g/mol. Its IUPAC name is 6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]hexan-2-amine.

Molecular Properties

Compound Name6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]hexan-2-amine
PubChem CID64648507
Molecular FormulaC9H17N3S2
Molecular Weight231.39 g/mol
Exact Mass231.09
IUPAC Name6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]hexan-2-amine
SMILESCc1nnc(SCCCCC(C)N)s1
InChIInChI=1S/C9H17N3S2/c1-7(10)5-3-4-6-13-9-12-11-8(2)14-9/h7H,3-6,10H2,1-2H3
InChIKeyVYRKGZLUWHVWDC-UHFFFAOYSA-N
XLogP2.46
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.39
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]hexan-2-amine?
The IUPAC name of 6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]hexan-2-amine (CID 64648507) is 6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]hexan-2-amine.
What is the SMILES notation for 6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]hexan-2-amine?
The canonical SMILES for 6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]hexan-2-amine is Cc1nnc(SCCCCC(C)N)s1.
What is the InChIKey of 6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]hexan-2-amine?
The InChIKey is VYRKGZLUWHVWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3S2/c1-7(10)5-3-4-6-13-9-12-11-8(2)14-9/h7H,3-6,10H2,1-2H3.
What are the key properties of 6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]hexan-2-amine?
6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]hexan-2-amine has a molecular weight of 231.39 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]hexan-2-amine is sourced from PubChem (CID 64648507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).