(E)-1-tert-butylsulfanyl-4-chlorobut-2-ene

C8H15ClS — CID 64681261

IUPAC(E)-1-tert-butylsulfanyl-4-chlorobut-2-ene
SMILESCC(C)(C)SC/C=C/CCl
InChIInChI=1S/C8H15ClS/c1-8(2,3)10-7-5-4-6-9/h4-5H,6-7H2,1-3H3/b5-4+
InChIKeyXFQXYKLAHVBEKT-SNAWJCMRSA-N
MW178.73 g/mol
LogP3.31
Rot. Bonds3

About (E)-1-tert-butylsulfanyl-4-chlorobut-2-ene

(E)-1-tert-butylsulfanyl-4-chlorobut-2-ene (PubChem CID 64681261) has the molecular formula C8H15ClS and a molecular weight of 178.73 g/mol. Its IUPAC name is (E)-1-tert-butylsulfanyl-4-chlorobut-2-ene.

Molecular Properties

Compound Name(E)-1-tert-butylsulfanyl-4-chlorobut-2-ene
PubChem CID64681261
Molecular FormulaC8H15ClS
Molecular Weight178.73 g/mol
Exact Mass178.06
IUPAC Name(E)-1-tert-butylsulfanyl-4-chlorobut-2-ene
SMILESCC(C)(C)SC/C=C/CCl
InChIInChI=1S/C8H15ClS/c1-8(2,3)10-7-5-4-6-9/h4-5H,6-7H2,1-3H3/b5-4+
InChIKeyXFQXYKLAHVBEKT-SNAWJCMRSA-N
XLogP3.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.73
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Sulfide, allyl 2-chloroethyl
CID 87944
2-[(E)-3-chloroprop-2-enyl]sulfanyl-2-methylpropane
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(E)-1-chloro-4-[(E)-4-chloro-3-methylbut-2-enyl]sulfanyl-2-methylbut-2-ene
CID 9813486
(E)-1-chloro-1-methylsulfanylbut-2-ene
CID 20449529
1-Chloro-4-(4-chloro-3-methylbut-2-enyl)sulfanyl-2-methylbut-2-ene
CID 53683032
1-Chloro-3-prop-2-enylsulfanylprop-1-ene
CID 75790753
3-Chloro-3-prop-2-enylsulfanylprop-1-ene
CID 87318937
(E)-1-chloro-4-[(E)-4-chlorobut-2-enyl]sulfanylbut-2-ene
CID 87909022
3-(1-Chloroethylsulfanyl)prop-1-ene
CID 88315095
1-Chloro-4-(4-chlorobut-2-enylsulfanyl)but-2-ene
CID 90967946
2-chloro-2-methylpropane;(3E)-5-[(2E)-penta-2,4-dienyl]sulfanylpenta-1,3-diene
CID 141923126
(Z)-2-(1-chloroethylsulfanyl)hex-3-ene
CID 174090150

Frequently Asked Questions

What is the IUPAC name of (E)-1-tert-butylsulfanyl-4-chlorobut-2-ene?
The IUPAC name of (E)-1-tert-butylsulfanyl-4-chlorobut-2-ene (CID 64681261) is (E)-1-tert-butylsulfanyl-4-chlorobut-2-ene.
What is the SMILES notation for (E)-1-tert-butylsulfanyl-4-chlorobut-2-ene?
The canonical SMILES for (E)-1-tert-butylsulfanyl-4-chlorobut-2-ene is CC(C)(C)SC/C=C/CCl.
What is the InChIKey of (E)-1-tert-butylsulfanyl-4-chlorobut-2-ene?
The InChIKey is XFQXYKLAHVBEKT-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H15ClS/c1-8(2,3)10-7-5-4-6-9/h4-5H,6-7H2,1-3H3/b5-4+.
What are the key properties of (E)-1-tert-butylsulfanyl-4-chlorobut-2-ene?
(E)-1-tert-butylsulfanyl-4-chlorobut-2-ene has a molecular weight of 178.73 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-tert-butylsulfanyl-4-chlorobut-2-ene is sourced from PubChem (CID 64681261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).