2-[(Z)-4-tert-butylsulfanyl-1-chlorobut-1-enyl]pyridine

C13H18ClNS — CID 102572929

IUPAC2-[(Z)-4-tert-butylsulfanyl-1-chlorobut-1-enyl]pyridine
SMILESCC(C)(C)SCC/C=C(\Cl)c1ccccn1
InChIInChI=1S/C13H18ClNS/c1-13(2,3)16-10-6-7-11(14)12-8-4-5-9-15-12/h4-5,7-9H,6,10H2,1-3H3/b11-7-
InChIKeyVFSBMZGJVJHAOI-XFFZJAGNSA-N
MW255.81 g/mol
LogP4.58
Rot. Bonds4

About 2-[(Z)-4-tert-butylsulfanyl-1-chlorobut-1-enyl]pyridine

2-[(Z)-4-tert-butylsulfanyl-1-chlorobut-1-enyl]pyridine (PubChem CID 102572929) has the molecular formula C13H18ClNS and a molecular weight of 255.81 g/mol. Its IUPAC name is 2-[(Z)-4-tert-butylsulfanyl-1-chlorobut-1-enyl]pyridine.

Molecular Properties

Compound Name2-[(Z)-4-tert-butylsulfanyl-1-chlorobut-1-enyl]pyridine
PubChem CID102572929
Molecular FormulaC13H18ClNS
Molecular Weight255.81 g/mol
Exact Mass255.08
IUPAC Name2-[(Z)-4-tert-butylsulfanyl-1-chlorobut-1-enyl]pyridine
SMILESCC(C)(C)SCC/C=C(\Cl)c1ccccn1
InChIInChI=1S/C13H18ClNS/c1-13(2,3)16-10-6-7-11(14)12-8-4-5-9-15-12/h4-5,7-9H,6,10H2,1-3H3/b11-7-
InChIKeyVFSBMZGJVJHAOI-XFFZJAGNSA-N
XLogP4.58
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.81
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-1,2-dichloroethenyl]pyridine
CID 146396959
ethane;pyridine-2-carbonyl chloride
CID 158598971
2-[(Z)-pent-2-en-2-yl]pyridine
CID 45079825
3-hydroxy-3-methyl-1-pyridin-2-ylbutan-1-one
CID 175849018
N-[2,3-dimethyl-3-(pyridine-2-carbonylamino)butan-2-yl]pyridine-2-carboxamide
CID 15860605
(E)-4-(dimethylamino)-2-pyridin-2-ylbut-2-enal
CID 174583129
N-(2-methylbutan-2-yl)pyridine-2-carboxamide
CID 39902982
2-(4-phenylbut-2-en-2-yl)pyridine
CID 175479491
4,4-dimethyl-1-pyridin-2-ylpentan-1-one
CID 62620197
2-[(3Z)-penta-1,3-dien-3-yl]pyridine
CID 147592446
2-[(Z)-1-(4-chlorophenyl)pent-1-enyl]pyridine
CID 121005200
N-[2,2-dimethyl-3-(1-pyridin-2-ylethylideneamino)propyl]-1-pyridin-2-ylethanimine
CID 102087049

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-4-tert-butylsulfanyl-1-chlorobut-1-enyl]pyridine?
The IUPAC name of 2-[(Z)-4-tert-butylsulfanyl-1-chlorobut-1-enyl]pyridine (CID 102572929) is 2-[(Z)-4-tert-butylsulfanyl-1-chlorobut-1-enyl]pyridine.
What is the SMILES notation for 2-[(Z)-4-tert-butylsulfanyl-1-chlorobut-1-enyl]pyridine?
The canonical SMILES for 2-[(Z)-4-tert-butylsulfanyl-1-chlorobut-1-enyl]pyridine is CC(C)(C)SCC/C=C(\Cl)c1ccccn1.
What is the InChIKey of 2-[(Z)-4-tert-butylsulfanyl-1-chlorobut-1-enyl]pyridine?
The InChIKey is VFSBMZGJVJHAOI-XFFZJAGNSA-N. The full InChI is InChI=1S/C13H18ClNS/c1-13(2,3)16-10-6-7-11(14)12-8-4-5-9-15-12/h4-5,7-9H,6,10H2,1-3H3/b11-7-.
What are the key properties of 2-[(Z)-4-tert-butylsulfanyl-1-chlorobut-1-enyl]pyridine?
2-[(Z)-4-tert-butylsulfanyl-1-chlorobut-1-enyl]pyridine has a molecular weight of 255.81 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-4-tert-butylsulfanyl-1-chlorobut-1-enyl]pyridine is sourced from PubChem (CID 102572929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).