6-isothiocyanatohexylsulfinylmethylbenzene

C14H19NOS2 — CID 71699318

IUPAC6-isothiocyanatohexylsulfinylmethylbenzene
SMILESO=S(CCCCCCN=C=S)Cc1ccccc1
InChIInChI=1S/C14H19NOS2/c16-18(12-14-8-4-3-5-9-14)11-7-2-1-6-10-15-13-17/h3-5,8-9H,1-2,6-7,10-12H2
InChIKeyDAXKOYFFFPBDRM-UHFFFAOYSA-N
MW281.45 g/mol
LogP3.60
Rot. Bonds9

About 6-isothiocyanatohexylsulfinylmethylbenzene

6-isothiocyanatohexylsulfinylmethylbenzene (PubChem CID 71699318) has the molecular formula C14H19NOS2 and a molecular weight of 281.45 g/mol. Its IUPAC name is 6-isothiocyanatohexylsulfinylmethylbenzene.

Molecular Properties

Compound Name6-isothiocyanatohexylsulfinylmethylbenzene
PubChem CID71699318
Molecular FormulaC14H19NOS2
Molecular Weight281.45 g/mol
Exact Mass281.09
IUPAC Name6-isothiocyanatohexylsulfinylmethylbenzene
SMILESO=S(CCCCCCN=C=S)Cc1ccccc1
InChIInChI=1S/C14H19NOS2/c16-18(12-14-8-4-3-5-9-14)11-7-2-1-6-10-15-13-17/h3-5,8-9H,1-2,6-7,10-12H2
InChIKeyDAXKOYFFFPBDRM-UHFFFAOYSA-N
XLogP3.60
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.45
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6-isothiocyanatohexylsulfinylmethylbenzene?
The IUPAC name of 6-isothiocyanatohexylsulfinylmethylbenzene (CID 71699318) is 6-isothiocyanatohexylsulfinylmethylbenzene.
What is the SMILES notation for 6-isothiocyanatohexylsulfinylmethylbenzene?
The canonical SMILES for 6-isothiocyanatohexylsulfinylmethylbenzene is O=S(CCCCCCN=C=S)Cc1ccccc1.
What is the InChIKey of 6-isothiocyanatohexylsulfinylmethylbenzene?
The InChIKey is DAXKOYFFFPBDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS2/c16-18(12-14-8-4-3-5-9-14)11-7-2-1-6-10-15-13-17/h3-5,8-9H,1-2,6-7,10-12H2.
What are the key properties of 6-isothiocyanatohexylsulfinylmethylbenzene?
6-isothiocyanatohexylsulfinylmethylbenzene has a molecular weight of 281.45 g/mol, XLogP of 3.60, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isothiocyanatohexylsulfinylmethylbenzene is sourced from PubChem (CID 71699318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).