1-chloro-4-(3-methoxybuta-1,3-dien-2-ylsulfanyl)benzene

C11H11ClOS — CID 12578986

IUPAC1-chloro-4-(3-methoxybuta-1,3-dien-2-ylsulfanyl)benzene
SMILESC=C(OC)C(=C)Sc1ccc(Cl)cc1
InChIInChI=1S/C11H11ClOS/c1-8(13-3)9(2)14-11-6-4-10(12)5-7-11/h4-7H,1-2H2,3H3
InChIKeyMUBILVNTAWLRCO-UHFFFAOYSA-N
MW226.73 g/mol
LogP4.11
Rot. Bonds4

About 1-chloro-4-(3-methoxybuta-1,3-dien-2-ylsulfanyl)benzene

1-chloro-4-(3-methoxybuta-1,3-dien-2-ylsulfanyl)benzene (PubChem CID 12578986) has the molecular formula C11H11ClOS and a molecular weight of 226.73 g/mol. Its IUPAC name is 1-chloro-4-(3-methoxybuta-1,3-dien-2-ylsulfanyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(3-methoxybuta-1,3-dien-2-ylsulfanyl)benzene
PubChem CID12578986
Molecular FormulaC11H11ClOS
Molecular Weight226.73 g/mol
Exact Mass226.02
IUPAC Name1-chloro-4-(3-methoxybuta-1,3-dien-2-ylsulfanyl)benzene
SMILESC=C(OC)C(=C)Sc1ccc(Cl)cc1
InChIInChI=1S/C11H11ClOS/c1-8(13-3)9(2)14-11-6-4-10(12)5-7-11/h4-7H,1-2H2,3H3
InChIKeyMUBILVNTAWLRCO-UHFFFAOYSA-N
XLogP4.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.73
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-chloro-4-(3-methoxybuta-1,3-dien-2-ylsulfanyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(3-methoxybuta-1,3-dien-2-ylsulfanyl)benzene?
The IUPAC name of 1-chloro-4-(3-methoxybuta-1,3-dien-2-ylsulfanyl)benzene (CID 12578986) is 1-chloro-4-(3-methoxybuta-1,3-dien-2-ylsulfanyl)benzene.
What is the SMILES notation for 1-chloro-4-(3-methoxybuta-1,3-dien-2-ylsulfanyl)benzene?
The canonical SMILES for 1-chloro-4-(3-methoxybuta-1,3-dien-2-ylsulfanyl)benzene is C=C(OC)C(=C)Sc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(3-methoxybuta-1,3-dien-2-ylsulfanyl)benzene?
The InChIKey is MUBILVNTAWLRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClOS/c1-8(13-3)9(2)14-11-6-4-10(12)5-7-11/h4-7H,1-2H2,3H3.
What are the key properties of 1-chloro-4-(3-methoxybuta-1,3-dien-2-ylsulfanyl)benzene?
1-chloro-4-(3-methoxybuta-1,3-dien-2-ylsulfanyl)benzene has a molecular weight of 226.73 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(3-methoxybuta-1,3-dien-2-ylsulfanyl)benzene is sourced from PubChem (CID 12578986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).