(4-Isothiocyanatobutyl)benzene

C11H13NS — CID 124881

IUPAC4-isothiocyanatobutylbenzene
SMILESC1=CC=C(C=C1)CCCCN=C=S
InChIInChI=1S/C11H13NS/c13-10-12-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2
InChIKeyCCBQOLFAKKAMLD-UHFFFAOYSA-N
MW191.29 g/mol
LogP4.30
Rot. Bonds5

About (4-Isothiocyanatobutyl)benzene

(4-Isothiocyanatobutyl)benzene (PubChem CID 124881) has the molecular formula C11H13NS and a molecular weight of 191.29 g/mol. Its IUPAC name is 4-isothiocyanatobutylbenzene.

Molecular Properties

Compound Name(4-Isothiocyanatobutyl)benzene
PubChem CID124881
Molecular FormulaC11H13NS
Molecular Weight191.29 g/mol
Exact Mass191.08
IUPAC Name4-isothiocyanatobutylbenzene
SMILESC1=CC=C(C=C1)CCCCN=C=S
InChIInChI=1S/C11H13NS/c13-10-12-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2
InChIKeyCCBQOLFAKKAMLD-UHFFFAOYSA-N
XLogP4.30
TPSA44.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity167

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.29
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (4-Isothiocyanatobutyl)benzene?
The IUPAC name of (4-Isothiocyanatobutyl)benzene (CID 124881) is 4-isothiocyanatobutylbenzene.
What is the SMILES notation for (4-Isothiocyanatobutyl)benzene?
The canonical SMILES for (4-Isothiocyanatobutyl)benzene is C1=CC=C(C=C1)CCCCN=C=S.
What is the InChIKey of (4-Isothiocyanatobutyl)benzene?
The InChIKey is CCBQOLFAKKAMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS/c13-10-12-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2.
What are the key properties of (4-Isothiocyanatobutyl)benzene?
(4-Isothiocyanatobutyl)benzene has a molecular weight of 191.29 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-Isothiocyanatobutyl)benzene is sourced from PubChem (CID 124881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).