(E)-benzyl-chloro-ethylidene-λ4-sulfane

C9H11ClS — CID 163926559

IUPAC(E)-benzyl-chloro-ethylidene-λ4-sulfane
SMILESC/C=S(/Cl)Cc1ccccc1
InChIInChI=1S/C9H11ClS/c1-2-11(10)8-9-6-4-3-5-7-9/h2-7H,8H2,1H3
InChIKeyREZINIDHKYCVCI-UHFFFAOYSA-N
MW186.71 g/mol
LogP3.43
Rot. Bonds2

About (E)-benzyl-chloro-ethylidene-λ4-sulfane

(E)-benzyl-chloro-ethylidene-λ4-sulfane (PubChem CID 163926559) has the molecular formula C9H11ClS and a molecular weight of 186.71 g/mol. Its IUPAC name is (E)-benzyl-chloro-ethylidene-λ4-sulfane.

Molecular Properties

Compound Name(E)-benzyl-chloro-ethylidene-λ4-sulfane
PubChem CID163926559
Molecular FormulaC9H11ClS
Molecular Weight186.71 g/mol
Exact Mass186.03
IUPAC Name(E)-benzyl-chloro-ethylidene-λ4-sulfane
SMILESC/C=S(/Cl)Cc1ccccc1
InChIInChI=1S/C9H11ClS/c1-2-11(10)8-9-6-4-3-5-7-9/h2-7H,8H2,1H3
InChIKeyREZINIDHKYCVCI-UHFFFAOYSA-N
XLogP3.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.71
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(R)-[(1Z)-3-methylbuta-1,3-dienyl]sulfinyl]methylbenzene
CID 134882097
(E)-1-phenylbut-2-en-2-ol
CID 170790149
1-(benzylsulfinylmethyl)-4-chlorobenzene
CID 12907855
1-(benzylsulfinylmethyl)-4-(methylsulfinylmethyl)benzene
CID 139841360
phenylmethanol;thionyl dichloride
CID 86740771
[(Z)-2-methylbut-2-enyl]benzene
CID 59870366
ethylbenzene;2-methylbut-2-ene
CID 145143829
ethylcyclodecapentaene
CID 90861705
N-[(E)-benzyl(ethylidene)-λ4-sulfanyl]-1-(5-bromothiophen-2-yl)methanamine
CID 163422638
2-methylsulfinylethylsulfinylmethylbenzene
CID 139841382
[(E)-1-phenylbut-2-en-2-yl]benzene
CID 6152777
1-phenylbut-2-en-2-amine
CID 68995045

Frequently Asked Questions

What is the IUPAC name of (E)-benzyl-chloro-ethylidene-λ4-sulfane?
The IUPAC name of (E)-benzyl-chloro-ethylidene-λ4-sulfane (CID 163926559) is (E)-benzyl-chloro-ethylidene-λ4-sulfane.
What is the SMILES notation for (E)-benzyl-chloro-ethylidene-λ4-sulfane?
The canonical SMILES for (E)-benzyl-chloro-ethylidene-λ4-sulfane is C/C=S(/Cl)Cc1ccccc1.
What is the InChIKey of (E)-benzyl-chloro-ethylidene-λ4-sulfane?
The InChIKey is REZINIDHKYCVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClS/c1-2-11(10)8-9-6-4-3-5-7-9/h2-7H,8H2,1H3.
What are the key properties of (E)-benzyl-chloro-ethylidene-λ4-sulfane?
(E)-benzyl-chloro-ethylidene-λ4-sulfane has a molecular weight of 186.71 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-benzyl-chloro-ethylidene-λ4-sulfane is sourced from PubChem (CID 163926559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).