1-chloro-4-[(E,2R)-pent-3-en-2-yl]sulfanylbenzene

C11H13ClS — CID 10998347

IUPAC1-chloro-4-[(E,2R)-pent-3-en-2-yl]sulfanylbenzene
SMILESC/C=C/[C@@H](C)Sc1ccc(Cl)cc1
InChIInChI=1S/C11H13ClS/c1-3-4-9(2)13-11-7-5-10(12)6-8-11/h3-9H,1-2H3/b4-3+/t9-/m1/s1
InChIKeyCEERERAJUYBHII-CDAZIORVSA-N
MW212.75 g/mol
LogP4.40
Rot. Bonds3

About 1-chloro-4-[(E,2R)-pent-3-en-2-yl]sulfanylbenzene

1-chloro-4-[(E,2R)-pent-3-en-2-yl]sulfanylbenzene (PubChem CID 10998347) has the molecular formula C11H13ClS and a molecular weight of 212.75 g/mol. Its IUPAC name is 1-chloro-4-[(E,2R)-pent-3-en-2-yl]sulfanylbenzene.

Molecular Properties

Compound Name1-chloro-4-[(E,2R)-pent-3-en-2-yl]sulfanylbenzene
PubChem CID10998347
Molecular FormulaC11H13ClS
Molecular Weight212.75 g/mol
Exact Mass212.04
IUPAC Name1-chloro-4-[(E,2R)-pent-3-en-2-yl]sulfanylbenzene
SMILESC/C=C/[C@@H](C)Sc1ccc(Cl)cc1
InChIInChI=1S/C11H13ClS/c1-3-4-9(2)13-11-7-5-10(12)6-8-11/h3-9H,1-2H3/b4-3+/t9-/m1/s1
InChIKeyCEERERAJUYBHII-CDAZIORVSA-N
XLogP4.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.75
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(E,2R)-pent-3-en-2-yl]sulfanylbenzene?
The IUPAC name of 1-chloro-4-[(E,2R)-pent-3-en-2-yl]sulfanylbenzene (CID 10998347) is 1-chloro-4-[(E,2R)-pent-3-en-2-yl]sulfanylbenzene.
What is the SMILES notation for 1-chloro-4-[(E,2R)-pent-3-en-2-yl]sulfanylbenzene?
The canonical SMILES for 1-chloro-4-[(E,2R)-pent-3-en-2-yl]sulfanylbenzene is C/C=C/[C@@H](C)Sc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[(E,2R)-pent-3-en-2-yl]sulfanylbenzene?
The InChIKey is CEERERAJUYBHII-CDAZIORVSA-N. The full InChI is InChI=1S/C11H13ClS/c1-3-4-9(2)13-11-7-5-10(12)6-8-11/h3-9H,1-2H3/b4-3+/t9-/m1/s1.
What are the key properties of 1-chloro-4-[(E,2R)-pent-3-en-2-yl]sulfanylbenzene?
1-chloro-4-[(E,2R)-pent-3-en-2-yl]sulfanylbenzene has a molecular weight of 212.75 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(E,2R)-pent-3-en-2-yl]sulfanylbenzene is sourced from PubChem (CID 10998347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).