2-(6-isothiocyanatohexyl)thiane 1,1-dioxide

C12H21NO2S2 — CID 146300424

IUPAC2-(6-isothiocyanatohexyl)thiane 1,1-dioxide
SMILESO=S1(=O)CCCCC1CCCCCCN=C=S
InChIInChI=1S/C12H21NO2S2/c14-17(15)10-6-4-8-12(17)7-3-1-2-5-9-13-11-16/h12H,1-10H2
InChIKeyMTPVUXPXMYLMJM-UHFFFAOYSA-N
MW275.44 g/mol
LogP3.01
Rot. Bonds7

About 2-(6-isothiocyanatohexyl)thiane 1,1-dioxide

2-(6-isothiocyanatohexyl)thiane 1,1-dioxide (PubChem CID 146300424) has the molecular formula C12H21NO2S2 and a molecular weight of 275.44 g/mol. Its IUPAC name is 2-(6-isothiocyanatohexyl)thiane 1,1-dioxide.

Molecular Properties

Compound Name2-(6-isothiocyanatohexyl)thiane 1,1-dioxide
PubChem CID146300424
Molecular FormulaC12H21NO2S2
Molecular Weight275.44 g/mol
Exact Mass275.10
IUPAC Name2-(6-isothiocyanatohexyl)thiane 1,1-dioxide
SMILESO=S1(=O)CCCCC1CCCCCCN=C=S
InChIInChI=1S/C12H21NO2S2/c14-17(15)10-6-4-8-12(17)7-3-1-2-5-9-13-11-16/h12H,1-10H2
InChIKeyMTPVUXPXMYLMJM-UHFFFAOYSA-N
XLogP3.01
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-isothiocyanatohexyl)thiane 1,1-dioxide?
The IUPAC name of 2-(6-isothiocyanatohexyl)thiane 1,1-dioxide (CID 146300424) is 2-(6-isothiocyanatohexyl)thiane 1,1-dioxide.
What is the SMILES notation for 2-(6-isothiocyanatohexyl)thiane 1,1-dioxide?
The canonical SMILES for 2-(6-isothiocyanatohexyl)thiane 1,1-dioxide is O=S1(=O)CCCCC1CCCCCCN=C=S.
What is the InChIKey of 2-(6-isothiocyanatohexyl)thiane 1,1-dioxide?
The InChIKey is MTPVUXPXMYLMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S2/c14-17(15)10-6-4-8-12(17)7-3-1-2-5-9-13-11-16/h12H,1-10H2.
What are the key properties of 2-(6-isothiocyanatohexyl)thiane 1,1-dioxide?
2-(6-isothiocyanatohexyl)thiane 1,1-dioxide has a molecular weight of 275.44 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-isothiocyanatohexyl)thiane 1,1-dioxide is sourced from PubChem (CID 146300424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).